Molecule SMILES: O=CCC1CN1C1CC1
Rotational constants A, B, C (GHz): 2.18408, 1.31777, 0.89871
Dipole moment mu (Debye): 2.2832
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1318.0506
Zero-point vibrational energy (Hartree): 0.169039
Internal energy at 0 K (Hartree): -403.105324
Internal energy at 298.15 K (Hartree): -403.096039
Enthalpy at 298.15 K (Hartree): -403.095095
Free energy at 298.15 K (Hartree): -403.140834
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1899.141555793
Atomization energy at 298.15 K (kcal/mol): -1911.090582171
Atomization enthalpy at 298.15 K (kcal/mol): -1922.352486194
Atomization free energy at 298.15 K (kcal/mol): -1765.175914401