Molecule SMILES: CC12CC1C=C(C2)C=O
Rotational constants A, B, C (GHz): 3.60428, 1.10996, 0.9518
Dipole moment mu (Debye): 3.6453
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1268.3964
Zero-point vibrational energy (Hartree): 0.159168
Internal energy at 0 K (Hartree): -385.913446
Internal energy at 298.15 K (Hartree): -385.905153
Enthalpy at 298.15 K (Hartree): -385.904208
Free energy at 298.15 K (Hartree): -385.946192
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1927.6831751491
Atomization energy at 298.15 K (kcal/mol): -1939.3667652201
Atomization enthalpy at 298.15 K (kcal/mol): -1950.035045729
Atomization free energy at 298.15 K (kcal/mol): -1798.9766866861