Molecule SMILES: CC1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.23926, 2.13356, 1.24097
Dipole moment mu (Debye): 4.2173
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 998.9944
Zero-point vibrational energy (Hartree): 0.15195
Internal energy at 0 K (Hartree): -384.935387
Internal energy at 298.15 K (Hartree): -384.926672
Enthalpy at 298.15 K (Hartree): -384.925727
Free energy at 298.15 K (Hartree): -384.968933
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1708.623548303
Atomization energy at 298.15 K (kcal/mol): -1719.152521814
Atomization enthalpy at 298.15 K (kcal/mol): -1729.228433827
Atomization free energy at 298.15 K (kcal/mol): -1589.290161773