Molecule SMILES: CC1C2CC(O2)C1CO
Rotational constants A, B, C (GHz): 2.39704, 1.51593, 1.13315
Dipole moment mu (Debye): 1.2617
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1153.9569
Zero-point vibrational energy (Hartree): 0.183496
Internal energy at 0 K (Hartree): -424.200348
Internal energy at 298.15 K (Hartree): -424.19182
Enthalpy at 298.15 K (Hartree): -424.190876
Free energy at 298.15 K (Hartree): -424.233271
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -1970.6982895901
Atomization energy at 298.15 K (kcal/mol): -1984.0108930251
Atomization enthalpy at 298.15 K (kcal/mol): -1995.865793053
Atomization free energy at 298.15 K (kcal/mol): -1828.4758847761