Molecule SMILES: CC12CC3(O)C(C1)OC23
Rotational constants A, B, C (GHz): 2.84758, 1.68161, 1.42362
Dipole moment mu (Debye): 2.5967
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 987.6073
Zero-point vibrational energy (Hartree): 0.159327
Internal energy at 0 K (Hartree): -422.986127
Internal energy at 298.15 K (Hartree): -422.97845
Enthalpy at 298.15 K (Hartree): -422.977506
Free energy at 298.15 K (Hartree): -423.017612
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1836.6153040151
Atomization energy at 298.15 K (kcal/mol): -1848.684812121
Atomization enthalpy at 298.15 K (kcal/mol): -1859.3537201391
Atomization free energy at 298.15 K (kcal/mol): -1706.861503031