Molecule SMILES: CC(C#CC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.065, 0.81243, 0.66471
Dipole moment mu (Debye): 5.5612
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1667.3923
Zero-point vibrational energy (Hartree): 0.146154
Internal energy at 0 K (Hartree): -439.086531
Internal energy at 298.15 K (Hartree): -439.076158
Enthalpy at 298.15 K (Hartree): -439.075214
Free energy at 298.15 K (Hartree): -439.123944
Heat capacity at 298.15 K (cal/mol K): 35.799
Atomization energy at 0 K (kcal/mol): -1751.0155463071
Atomization energy at 298.15 K (kcal/mol): -1760.5041098961
Atomization enthalpy at 298.15 K (kcal/mol): -1770.580021909
Atomization free energy at 298.15 K (kcal/mol): -1631.358992642