Molecule SMILES: OC12CC3C=CC1CC23
Rotational constants A, B, C (GHz): 2.7476, 1.9319, 1.6421
Dipole moment mu (Debye): 1.1034
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 906.7868
Zero-point vibrational energy (Hartree): 0.161416
Internal energy at 0 K (Hartree): -385.860258
Internal energy at 298.15 K (Hartree): -385.85336
Enthalpy at 298.15 K (Hartree): -385.852416
Free energy at 298.15 K (Hartree): -385.890848
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1894.307226457
Atomization energy at 298.15 K (kcal/mol): -1906.8661915831
Atomization enthalpy at 298.15 K (kcal/mol): -1917.535099601
Atomization free energy at 298.15 K (kcal/mol): -1764.2478285901