Molecule SMILES: CC1(O)C2CC=CC12O
Rotational constants A, B, C (GHz): 2.39606, 1.67681, 1.3289
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1038.8316
Zero-point vibrational energy (Hartree): 0.158095
Internal energy at 0 K (Hartree): -423.016922
Internal energy at 298.15 K (Hartree): -423.008294
Enthalpy at 298.15 K (Hartree): -423.00735
Free energy at 298.15 K (Hartree): -423.04928
Heat capacity at 298.15 K (cal/mol K): 34.352
Atomization energy at 0 K (kcal/mol): -1855.9394436701
Atomization energy at 298.15 K (kcal/mol): -1867.412190717
Atomization enthalpy at 298.15 K (kcal/mol): -1878.081098735
Atomization free energy at 298.15 K (kcal/mol): -1726.733458043