Molecule SMILES: CC1(CC#C)NC1C=O
Rotational constants A, B, C (GHz): 4.51738, 0.81583, 0.78845
Dipole moment mu (Debye): 2.8652
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1460.617
Zero-point vibrational energy (Hartree): 0.144326
Internal energy at 0 K (Hartree): -401.900407
Internal energy at 298.15 K (Hartree): -401.890699
Enthalpy at 298.15 K (Hartree): -401.889755
Free energy at 298.15 K (Hartree): -401.935339
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1770.896913954
Atomization energy at 298.15 K (kcal/mol): -1780.803398537
Atomization enthalpy at 298.15 K (kcal/mol): -1790.87931055
Atomization free energy at 298.15 K (kcal/mol): -1649.9395341321