Molecule SMILES: CC12CC(C)(OC1)C2O
Rotational constants A, B, C (GHz): 2.4916, 1.55696, 1.39801
Dipole moment mu (Debye): 1.4716
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1072.4228
Zero-point vibrational energy (Hartree): 0.182044
Internal energy at 0 K (Hartree): -424.222218
Internal energy at 298.15 K (Hartree): -424.213452
Enthalpy at 298.15 K (Hartree): -424.212507
Free energy at 298.15 K (Hartree): -424.254714
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1984.4219114201
Atomization energy at 298.15 K (kcal/mol): -1997.5851677131
Atomization enthalpy at 298.15 K (kcal/mol): -2009.4394402321
Atomization free energy at 298.15 K (kcal/mol): -1841.931560263