Molecule SMILES: CC1C2C3C4C1C2C34O
Rotational constants A, B, C (GHz): 4.29357, 1.33543, 1.31025
Dipole moment mu (Debye): 1.3067
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1038.2452
Zero-point vibrational energy (Hartree): 0.159745
Internal energy at 0 K (Hartree): -385.814899
Internal energy at 298.15 K (Hartree): -385.807549
Enthalpy at 298.15 K (Hartree): -385.806605
Free energy at 298.15 K (Hartree): -385.846154
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1865.8440457261
Atomization energy at 298.15 K (kcal/mol): -1878.1193767841
Atomization enthalpy at 298.15 K (kcal/mol): -1888.788284802
Atomization free energy at 298.15 K (kcal/mol): -1736.2019413441