Molecule SMILES: CC12CC1(O)C1OC21C
Rotational constants A, B, C (GHz): 2.47129, 1.62572, 1.35294
Dipole moment mu (Debye): 1.2065
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1046.9787
Zero-point vibrational energy (Hartree): 0.156886
Internal energy at 0 K (Hartree): -422.977512
Internal energy at 298.15 K (Hartree): -422.968622
Enthalpy at 298.15 K (Hartree): -422.967677
Free energy at 298.15 K (Hartree): -423.010346
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1831.2093139801
Atomization energy at 298.15 K (kcal/mol): -1842.517653669
Atomization enthalpy at 298.15 K (kcal/mol): -1853.185934178
Atomization free energy at 298.15 K (kcal/mol): -1702.3020226371