Molecule SMILES: CC1C2CC(C)(O2)C1O
Rotational constants A, B, C (GHz): 2.538, 1.72312, 1.29035
Dipole moment mu (Debye): 1.7688
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1066.6233
Zero-point vibrational energy (Hartree): 0.182555
Internal energy at 0 K (Hartree): -424.21891
Internal energy at 298.15 K (Hartree): -424.210298
Enthalpy at 298.15 K (Hartree): -424.209354
Free energy at 298.15 K (Hartree): -424.251467
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1982.3461116481
Atomization energy at 298.15 K (kcal/mol): -1995.6060043271
Atomization enthalpy at 298.15 K (kcal/mol): -2007.4609043551
Atomization free energy at 298.15 K (kcal/mol): -1839.8940385401