Molecule SMILES: O=CCN1CC1C1CC1
Rotational constants A, B, C (GHz): 3.84467, 0.78255, 0.70196
Dipole moment mu (Debye): 3.1015
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1619.4179
Zero-point vibrational energy (Hartree): 0.169073
Internal energy at 0 K (Hartree): -403.104647
Internal energy at 298.15 K (Hartree): -403.095277
Enthalpy at 298.15 K (Hartree): -403.094332
Free energy at 298.15 K (Hartree): -403.140314
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1898.7167322
Atomization energy at 298.15 K (kcal/mol): -1910.612420313
Atomization enthalpy at 298.15 K (kcal/mol): -1921.873696827
Atomization free energy at 298.15 K (kcal/mol): -1764.849609721