Molecule SMILES: CC12CC3(CC1C23)C=O
Rotational constants A, B, C (GHz): 3.45305, 1.28798, 1.10001
Dipole moment mu (Debye): 2.9361
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1147.3113
Zero-point vibrational energy (Hartree): 0.158578
Internal energy at 0 K (Hartree): -385.855515
Internal energy at 298.15 K (Hartree): -385.847369
Enthalpy at 298.15 K (Hartree): -385.846425
Free energy at 298.15 K (Hartree): -385.888235
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1891.3309512701
Atomization energy at 298.15 K (kcal/mol): -1903.1067851641
Atomization enthalpy at 298.15 K (kcal/mol): -1913.775693182
Atomization free energy at 298.15 K (kcal/mol): -1762.6081475731