Molecule SMILES: CC12CC(O1)C2(C)C
Rotational constants A, B, C (GHz): 2.68413, 2.01008, 1.92547
Dipole moment mu (Debye): 1.79
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 883.6457
Zero-point vibrational energy (Hartree): 0.17499
Internal energy at 0 K (Hartree): -348.950524
Internal energy at 298.15 K (Hartree): -348.942093
Enthalpy at 298.15 K (Hartree): -348.941149
Free energy at 298.15 K (Hartree): -348.982531
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1854.455384885
Atomization energy at 298.15 K (kcal/mol): -1866.9403039491
Atomization enthalpy at 298.15 K (kcal/mol): -1878.202835481
Atomization free energy at 298.15 K (kcal/mol): -1721.041323904