Molecule SMILES: CC12CC(CCO1)C2O
Rotational constants A, B, C (GHz): 2.20822, 1.71802, 1.60321
Dipole moment mu (Debye): 2.4905
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1016.8548
Zero-point vibrational energy (Hartree): 0.183309
Internal energy at 0 K (Hartree): -424.21756
Internal energy at 298.15 K (Hartree): -424.209053
Enthalpy at 298.15 K (Hartree): -424.208108
Free energy at 298.15 K (Hartree): -424.249902
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1981.4989744981
Atomization energy at 298.15 K (kcal/mol): -1994.8247556221
Atomization enthalpy at 298.15 K (kcal/mol): -2006.679028141
Atomization free energy at 298.15 K (kcal/mol): -1838.9119869551