Molecule SMILES: CC12CC(C1)C(O)C2O
Rotational constants A, B, C (GHz): 2.44576, 1.73023, 1.28036
Dipole moment mu (Debye): 1.8889
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1059.9201
Zero-point vibrational energy (Hartree): 0.183481
Internal energy at 0 K (Hartree): -424.220198
Internal energy at 298.15 K (Hartree): -424.211724
Enthalpy at 298.15 K (Hartree): -424.21078
Free energy at 298.15 K (Hartree): -424.252596
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -1983.1543432401
Atomization energy at 298.15 K (kcal/mol): -1996.5008321611
Atomization enthalpy at 298.15 K (kcal/mol): -2008.355732189
Atomization free energy at 298.15 K (kcal/mol): -1840.6024962011