Molecule SMILES: CC12CC1(O)C1COC21
Rotational constants A, B, C (GHz): 2.36644, 1.80968, 1.41852
Dipole moment mu (Debye): 2.6172
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1001.1651
Zero-point vibrational energy (Hartree): 0.158806
Internal energy at 0 K (Hartree): -422.976123
Internal energy at 298.15 K (Hartree): -422.967877
Enthalpy at 298.15 K (Hartree): -422.966933
Free energy at 298.15 K (Hartree): -423.00844
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1830.337703979
Atomization energy at 298.15 K (kcal/mol): -1842.050159464
Atomization enthalpy at 298.15 K (kcal/mol): -1852.719067482
Atomization free energy at 298.15 K (kcal/mol): -1701.105990483