Molecule SMILES: CC1=CC(O)C2CC12O
Rotational constants A, B, C (GHz): 2.56073, 1.49736, 1.1042
Dipole moment mu (Debye): 2.7325
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1136.5392
Zero-point vibrational energy (Hartree): 0.158058
Internal energy at 0 K (Hartree): -423.018329
Internal energy at 298.15 K (Hartree): -423.009366
Enthalpy at 298.15 K (Hartree): -423.008422
Free energy at 298.15 K (Hartree): -423.051345
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1856.8223488331
Atomization energy at 298.15 K (kcal/mol): -1868.084880365
Atomization enthalpy at 298.15 K (kcal/mol): -1878.753788383
Atomization free energy at 298.15 K (kcal/mol): -1728.0292641281