Molecule SMILES: OC12C3CC1C=CC2C3
Rotational constants A, B, C (GHz): 2.2273, 1.90078, 1.8956
Dipole moment mu (Debye): 1.0616
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 914.6863
Zero-point vibrational energy (Hartree): 0.161359
Internal energy at 0 K (Hartree): -385.873359
Internal energy at 298.15 K (Hartree): -385.866289
Enthalpy at 298.15 K (Hartree): -385.865345
Free energy at 298.15 K (Hartree): -385.904251
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1902.528221866
Atomization energy at 298.15 K (kcal/mol): -1914.9792554441
Atomization enthalpy at 298.15 K (kcal/mol): -1925.648163462
Atomization free energy at 298.15 K (kcal/mol): -1772.658331717