Molecule SMILES: CC1(CN1)C1CCC1=O
Rotational constants A, B, C (GHz): 2.75751, 1.22386, 1.08719
Dipole moment mu (Debye): 1.8466
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1214.7328
Zero-point vibrational energy (Hartree): 0.170083
Internal energy at 0 K (Hartree): -403.13297
Internal energy at 298.15 K (Hartree): -403.123963
Enthalpy at 298.15 K (Hartree): -403.123019
Free energy at 298.15 K (Hartree): -403.167288
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1916.489669607
Atomization energy at 298.15 K (kcal/mol): -1928.6131434871
Atomization enthalpy at 298.15 K (kcal/mol): -1939.87504751
Atomization free energy at 298.15 K (kcal/mol): -1781.776037487