Molecule SMILES: CCC12CC(O)C1O2
Rotational constants A, B, C (GHz): 5.06849, 1.30858, 1.23924
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1040.0893
Zero-point vibrational energy (Hartree): 0.152753
Internal energy at 0 K (Hartree): -384.908001
Internal energy at 298.15 K (Hartree): -384.899948
Enthalpy at 298.15 K (Hartree): -384.899004
Free energy at 298.15 K (Hartree): -384.940495
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1691.4385868291
Atomization energy at 298.15 K (kcal/mol): -1702.3829712981
Atomization enthalpy at 298.15 K (kcal/mol): -1712.45951082
Atomization free energy at 298.15 K (kcal/mol): -1571.4450608311