Molecule SMILES: CC#CC(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.47675, 1.01579, 0.90764
Dipole moment mu (Debye): 5.1265
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1398.1174
Zero-point vibrational energy (Hartree): 0.145174
Internal energy at 0 K (Hartree): -439.097215
Internal energy at 298.15 K (Hartree): -439.086687
Enthalpy at 298.15 K (Hartree): -439.085742
Free energy at 298.15 K (Hartree): -439.134819
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -1757.7198524631
Atomization energy at 298.15 K (kcal/mol): -1767.1111521571
Atomization enthalpy at 298.15 K (kcal/mol): -1777.186436661
Atomization free energy at 298.15 K (kcal/mol): -1638.183153017