Molecule SMILES: OC12CC3C1C2C31CO1
Rotational constants A, B, C (GHz): 3.90671, 1.32427, 1.2796
Dipole moment mu (Debye): 0.955
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1024.568
Zero-point vibrational energy (Hartree): 0.135634
Internal energy at 0 K (Hartree): -421.744131
Internal energy at 298.15 K (Hartree): -421.736921
Enthalpy at 298.15 K (Hartree): -421.735977
Free energy at 298.15 K (Hartree): -421.775385
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1685.1032559651
Atomization energy at 298.15 K (kcal/mol): -1695.6887052861
Atomization enthalpy at 298.15 K (kcal/mol): -1705.171621294
Atomization free energy at 298.15 K (kcal/mol): -1568.5754621741