Molecule SMILES: CCC(C1CN1)C(C)=O
Rotational constants A, B, C (GHz): 1.84603, 1.34779, 0.93322
Dipole moment mu (Debye): 3.014
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1370.9722
Zero-point vibrational energy (Hartree): 0.192236
Internal energy at 0 K (Hartree): -404.344877
Internal energy at 298.15 K (Hartree): -404.334364
Enthalpy at 298.15 K (Hartree): -404.33342
Free energy at 298.15 K (Hartree): -404.381325
Heat capacity at 298.15 K (cal/mol K): 37.556
Atomization energy at 0 K (kcal/mol): -2049.120599356
Atomization energy at 298.15 K (kcal/mol): -2062.0761501701
Atomization enthalpy at 298.15 K (kcal/mol): -2074.524046203
Atomization free energy at 298.15 K (kcal/mol): -1902.3725996341