Molecule SMILES: CC12CC3C=CC(O1)C23
Rotational constants A, B, C (GHz): 3.33563, 1.76681, 1.42531
Dipole moment mu (Debye): 1.6551
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 958.6493
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -385.873854
Internal energy at 298.15 K (Hartree): -385.866811
Enthalpy at 298.15 K (Hartree): -385.865867
Free energy at 298.15 K (Hartree): -385.904779
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1902.8388388211
Atomization energy at 298.15 K (kcal/mol): -1915.3068151421
Atomization enthalpy at 298.15 K (kcal/mol): -1925.97572316
Atomization free energy at 298.15 K (kcal/mol): -1772.9896564691