Molecule SMILES: CC12CC(CC=C1)C2O
Rotational constants A, B, C (GHz): 2.27851, 1.71578, 1.58049
Dipole moment mu (Debye): 1.5629
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1016.6533
Zero-point vibrational energy (Hartree): 0.184
Internal energy at 0 K (Hartree): -387.096485
Internal energy at 298.15 K (Hartree): -387.088463
Enthalpy at 298.15 K (Hartree): -387.087519
Free energy at 298.15 K (Hartree): -387.128173
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -2042.199175086
Atomization energy at 298.15 K (kcal/mol): -2055.8299255841
Atomization enthalpy at 298.15 K (kcal/mol): -2067.684825612
Atomization free energy at 298.15 K (kcal/mol): -1899.4578203291