Molecule SMILES: CC1CC2CCC1C2O
Rotational constants A, B, C (GHz): 2.15666, 1.68754, 1.38973
Dipole moment mu (Debye): 1.5183
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1093.0634
Zero-point vibrational energy (Hartree): 0.208789
Internal energy at 0 K (Hartree): -388.314832
Internal energy at 298.15 K (Hartree): -388.30647
Enthalpy at 298.15 K (Hartree): -388.305526
Free energy at 298.15 K (Hartree): -388.347198
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -2178.8712627951
Atomization energy at 298.15 K (kcal/mol): -2194.0657657211
Atomization enthalpy at 298.15 K (kcal/mol): -2207.106657759
Atomization free energy at 298.15 K (kcal/mol): -2023.1843973681