Molecule SMILES: CC1CC2C3C2C1C3O
Rotational constants A, B, C (GHz): 2.46859, 1.70324, 1.23036
Dipole moment mu (Debye): 1.7827
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1085.97
Zero-point vibrational energy (Hartree): 0.18427
Internal energy at 0 K (Hartree): -387.072004
Internal energy at 298.15 K (Hartree): -387.064101
Enthalpy at 298.15 K (Hartree): -387.063157
Free energy at 298.15 K (Hartree): -387.103953
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -2026.8371272571
Atomization energy at 298.15 K (kcal/mol): -2040.5425513261
Atomization enthalpy at 298.15 K (kcal/mol): -2052.397451354
Atomization free energy at 298.15 K (kcal/mol): -1884.2595523491