Molecule SMILES: CC12CC(C=C1)C21CO1
Rotational constants A, B, C (GHz): 2.36462, 1.9086, 1.51869
Dipole moment mu (Debye): 1.4867
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 971.488
Zero-point vibrational energy (Hartree): 0.158977
Internal energy at 0 K (Hartree): -385.837398
Internal energy at 298.15 K (Hartree): -385.82966
Enthalpy at 298.15 K (Hartree): -385.828716
Free energy at 298.15 K (Hartree): -385.869054
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1879.9623707171
Atomization energy at 298.15 K (kcal/mol): -1891.9942282831
Atomization enthalpy at 298.15 K (kcal/mol): -1902.663136301
Atomization free energy at 298.15 K (kcal/mol): -1750.5718974441