Molecule SMILES: CC12CCC1(CO)C2O
Rotational constants A, B, C (GHz): 2.20722, 1.47738, 1.16157
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1172.4965
Zero-point vibrational energy (Hartree): 0.181407
Internal energy at 0 K (Hartree): -424.192186
Internal energy at 298.15 K (Hartree): -424.182548
Enthalpy at 298.15 K (Hartree): -424.181603
Free energy at 298.15 K (Hartree): -424.226422
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1965.5765611321
Atomization energy at 298.15 K (kcal/mol): -1978.1926295771
Atomization enthalpy at 298.15 K (kcal/mol): -1990.046902096
Atomization free energy at 298.15 K (kcal/mol): -1824.1780756351