Molecule SMILES: CC12C3C1C1(O)C2C31C
Rotational constants A, B, C (GHz): 2.82012, 1.53636, 1.25062
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1085.5444
Zero-point vibrational energy (Hartree): 0.156717
Internal energy at 0 K (Hartree): -385.787391
Internal energy at 298.15 K (Hartree): -385.778791
Enthalpy at 298.15 K (Hartree): -385.777847
Free energy at 298.15 K (Hartree): -385.819843
Heat capacity at 298.15 K (cal/mol K): 33.837
Atomization energy at 0 K (kcal/mol): -1848.5825281541
Atomization energy at 298.15 K (kcal/mol): -1860.0734729621
Atomization enthalpy at 298.15 K (kcal/mol): -1870.74238098
Atomization free energy at 298.15 K (kcal/mol): -1719.6915520451