Molecule SMILES: CC12CC(C1)OCC2O
Rotational constants A, B, C (GHz): 2.22038, 1.90335, 1.34911
Dipole moment mu (Debye): 1.3644
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1036.0604
Zero-point vibrational energy (Hartree): 0.183461
Internal energy at 0 K (Hartree): -424.214263
Internal energy at 298.15 K (Hartree): -424.205973
Enthalpy at 298.15 K (Hartree): -424.205029
Free energy at 298.15 K (Hartree): -424.246423
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1979.4300773251
Atomization energy at 298.15 K (kcal/mol): -1992.892027902
Atomization enthalpy at 298.15 K (kcal/mol): -2004.7469279301
Atomization free energy at 298.15 K (kcal/mol): -1836.7288831441