Molecule SMILES: CC12CC(C=CC1)C2O
Rotational constants A, B, C (GHz): 2.26644, 1.73116, 1.59065
Dipole moment mu (Debye): 1.5399
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1010.5649
Zero-point vibrational energy (Hartree): 0.183984
Internal energy at 0 K (Hartree): -387.096755
Internal energy at 298.15 K (Hartree): -387.088743
Enthalpy at 298.15 K (Hartree): -387.087798
Free energy at 298.15 K (Hartree): -387.128433
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -2042.368602516
Atomization energy at 298.15 K (kcal/mol): -2056.0056281041
Atomization enthalpy at 298.15 K (kcal/mol): -2067.859900623
Atomization free energy at 298.15 K (kcal/mol): -1899.620972669