Molecule SMILES: OC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 3.46201, 2.48975, 2.04602
Dipole moment mu (Debye): 1.3924
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 724.9686
Zero-point vibrational energy (Hartree): 0.131706
Internal energy at 0 K (Hartree): -346.548391
Internal energy at 298.15 K (Hartree): -346.542255
Enthalpy at 298.15 K (Hartree): -346.541311
Free energy at 298.15 K (Hartree): -346.578123
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1602.798548016
Atomization energy at 298.15 K (kcal/mol): -1613.1693892591
Atomization enthalpy at 298.15 K (kcal/mol): -1622.059936771
Atomization free energy at 298.15 K (kcal/mol): -1494.6988276041