Molecule SMILES: CC12CC(O1)C1CC2C1
Rotational constants A, B, C (GHz): 2.77557, 1.82874, 1.63168
Dipole moment mu (Debye): 1.4342
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 954.8854
Zero-point vibrational energy (Hartree): 0.185656
Internal energy at 0 K (Hartree): -387.042691
Internal energy at 298.15 K (Hartree): -387.035814
Enthalpy at 298.15 K (Hartree): -387.03487
Free energy at 298.15 K (Hartree): -387.073347
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -2008.44295594
Atomization energy at 298.15 K (kcal/mol): -2022.7922042431
Atomization enthalpy at 298.15 K (kcal/mol): -2034.647104271
Atomization free energy at 298.15 K (kcal/mol): -1865.0540118951