Molecule SMILES: CCC12CC(O)C1(C)O2
Rotational constants A, B, C (GHz): 2.75252, 1.21229, 1.01608
Dipole moment mu (Debye): 1.6571
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1282.2207
Zero-point vibrational energy (Hartree): 0.17965
Internal energy at 0 K (Hartree): -424.202915
Internal energy at 298.15 K (Hartree): -424.192964
Enthalpy at 298.15 K (Hartree): -424.19202
Free energy at 298.15 K (Hartree): -424.237595
Heat capacity at 298.15 K (cal/mol K): 37.002
Atomization energy at 0 K (kcal/mol): -1972.3091051931
Atomization energy at 298.15 K (kcal/mol): -1984.7287633211
Atomization enthalpy at 298.15 K (kcal/mol): -1996.5836633491
Atomization free energy at 298.15 K (kcal/mol): -1831.1892336921