Molecule SMILES: CC1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.53907, 1.66524, 1.43032
Dipole moment mu (Debye): 1.4262
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 937.0883
Zero-point vibrational energy (Hartree): 0.153616
Internal energy at 0 K (Hartree): -384.902121
Internal energy at 298.15 K (Hartree): -384.89419
Enthalpy at 298.15 K (Hartree): -384.893246
Free energy at 298.15 K (Hartree): -384.933952
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1687.7488339091
Atomization energy at 298.15 K (kcal/mol): -1698.769774476
Atomization enthalpy at 298.15 K (kcal/mol): -1708.846313998
Atomization free energy at 298.15 K (kcal/mol): -1567.339269444