Molecule SMILES: CC12CC(C)(C1)C2O
Rotational constants A, B, C (GHz): 3.00294, 1.93239, 1.48631
Dipole moment mu (Debye): 1.4211
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 947.9906
Zero-point vibrational energy (Hartree): 0.175885
Internal energy at 0 K (Hartree): -348.968632
Internal energy at 298.15 K (Hartree): -348.960169
Enthalpy at 298.15 K (Hartree): -348.959225
Free energy at 298.15 K (Hartree): -349.000683
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1865.8183178571
Atomization energy at 298.15 K (kcal/mol): -1878.2831566331
Atomization enthalpy at 298.15 K (kcal/mol): -1889.545688165
Atomization free energy at 298.15 K (kcal/mol): -1732.431867272