Molecule SMILES: CCC(=O)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.5287, 1.19038, 0.97512
Dipole moment mu (Debye): 1.6749
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1347.0871
Zero-point vibrational energy (Hartree): 0.191229
Internal energy at 0 K (Hartree): -404.345682
Internal energy at 298.15 K (Hartree): -404.33523
Enthalpy at 298.15 K (Hartree): -404.334285
Free energy at 298.15 K (Hartree): -404.381059
Heat capacity at 298.15 K (cal/mol K): 38.429
Atomization energy at 0 K (kcal/mol): -2049.6257441011
Atomization energy at 298.15 K (kcal/mol): -2062.6195729641
Atomization enthalpy at 298.15 K (kcal/mol): -2075.066841488
Atomization free energy at 298.15 K (kcal/mol): -1902.20568224