Molecule SMILES: CCC#CC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.95938, 0.77946, 0.66175
Dipole moment mu (Debye): 5.0511
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1716.1178
Zero-point vibrational energy (Hartree): 0.146483
Internal energy at 0 K (Hartree): -439.092627
Internal energy at 298.15 K (Hartree): -439.082421
Enthalpy at 298.15 K (Hartree): -439.081477
Free energy at 298.15 K (Hartree): -439.130541
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1754.8408411711
Atomization energy at 298.15 K (kcal/mol): -1764.4341987631
Atomization enthalpy at 298.15 K (kcal/mol): -1774.510110776
Atomization free energy at 298.15 K (kcal/mol): -1635.498669515