Molecule SMILES: CN1CC11CC(CO)C1
Rotational constants A, B, C (GHz): 4.23713, 0.81281, 0.77443
Dipole moment mu (Debye): 1.3303
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1558.7759
Zero-point vibrational energy (Hartree): 0.193231
Internal energy at 0 K (Hartree): -404.300816
Internal energy at 298.15 K (Hartree): -404.291192
Enthalpy at 298.15 K (Hartree): -404.290247
Free energy at 298.15 K (Hartree): -404.335563
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -2021.471925307
Atomization energy at 298.15 K (kcal/mol): -2034.9853316221
Atomization enthalpy at 298.15 K (kcal/mol): -2047.432600146
Atomization free energy at 298.15 K (kcal/mol): -1873.656532776