Molecule SMILES: CC1=CCC2(O)CC12O
Rotational constants A, B, C (GHz): 2.52722, 1.6337, 1.21163
Dipole moment mu (Debye): 2.2122
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1080.5743
Zero-point vibrational energy (Hartree): 0.157571
Internal energy at 0 K (Hartree): -423.022174
Internal energy at 298.15 K (Hartree): -423.013233
Enthalpy at 298.15 K (Hartree): -423.012289
Free energy at 298.15 K (Hartree): -423.054949
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1859.2351209381
Atomization energy at 298.15 K (kcal/mol): -1870.5114576681
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1803656861
Atomization free energy at 298.15 K (kcal/mol): -1730.2908065641