Molecule SMILES: CC(C[NH3+])(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 1.99481, 1.54629, 1.12147
Dipole moment mu (Debye): 6.2202
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1151.9224
Zero-point vibrational energy (Hartree): 0.145968
Internal energy at 0 K (Hartree): -439.082952
Internal energy at 298.15 K (Hartree): -439.073265
Enthalpy at 298.15 K (Hartree): -439.07232
Free energy at 298.15 K (Hartree): -439.117173
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1748.7696915961
Atomization energy at 298.15 K (kcal/mol): -1758.6887263591
Atomization enthalpy at 298.15 K (kcal/mol): -1768.7640108631
Atomization free energy at 298.15 K (kcal/mol): -1627.1101292031