Molecule SMILES: CCN1CC1CC(C)=O
Rotational constants A, B, C (GHz): 2.84296, 0.91775, 0.7987
Dipole moment mu (Debye): 3.448
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1559.0595
Zero-point vibrational energy (Hartree): 0.191057
Internal energy at 0 K (Hartree): -404.341563
Internal energy at 298.15 K (Hartree): -404.330929
Enthalpy at 298.15 K (Hartree): -404.329985
Free energy at 298.15 K (Hartree): -404.379111
Heat capacity at 298.15 K (cal/mol K): 37.631
Atomization energy at 0 K (kcal/mol): -2047.04103453
Atomization energy at 298.15 K (kcal/mol): -2059.9206567551
Atomization enthalpy at 298.15 K (kcal/mol): -2072.368552788
Atomization free energy at 298.15 K (kcal/mol): -1900.9832947081