Molecule SMILES: CCC12CC(C)(O)C1O2
Rotational constants A, B, C (GHz): 3.49041, 1.05176, 0.98676
Dipole moment mu (Debye): 3.0256
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1324.932
Zero-point vibrational energy (Hartree): 0.17954
Internal energy at 0 K (Hartree): -424.197713
Internal energy at 298.15 K (Hartree): -424.187993
Enthalpy at 298.15 K (Hartree): -424.187049
Free energy at 298.15 K (Hartree): -424.231948
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1969.0448033751
Atomization energy at 298.15 K (kcal/mol): -1981.6094160821
Atomization enthalpy at 298.15 K (kcal/mol): -1993.46431611
Atomization free energy at 298.15 K (kcal/mol): -1827.6456903691