Molecule SMILES: O=CC12CCC1CO2
Rotational constants A, B, C (GHz): 3.39425, 1.98073, 1.5625
Dipole moment mu (Debye): 2.7213
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 844.3931
Zero-point vibrational energy (Hartree): 0.129982
Internal energy at 0 K (Hartree): -383.712962
Internal energy at 298.15 K (Hartree): -383.705765
Enthalpy at 298.15 K (Hartree): -383.704821
Free energy at 298.15 K (Hartree): -383.744739
Heat capacity at 298.15 K (cal/mol K): 26.497
Atomization energy at 0 K (kcal/mol): -1569.3924788921
Atomization energy at 298.15 K (kcal/mol): -1579.0969055771
Atomization enthalpy at 298.15 K (kcal/mol): -1587.987453089
Atomization free energy at 298.15 K (kcal/mol): -1462.3199907131