Molecule SMILES: CC(CN1CC1)C(C)=O
Rotational constants A, B, C (GHz): 3.6021, 0.8318, 0.76636
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1583.4757
Zero-point vibrational energy (Hartree): 0.191628
Internal energy at 0 K (Hartree): -404.338784
Internal energy at 298.15 K (Hartree): -404.328299
Enthalpy at 298.15 K (Hartree): -404.327355
Free energy at 298.15 K (Hartree): -404.375343
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -2045.297187019
Atomization energy at 298.15 K (kcal/mol): -2058.2703080851
Atomization enthalpy at 298.15 K (kcal/mol): -2070.718204118
Atomization free energy at 298.15 K (kcal/mol): -1898.618840796