Molecule SMILES: OC1C=CC2CCC12O
Rotational constants A, B, C (GHz): 2.19803, 1.79358, 1.40726
Dipole moment mu (Debye): 1.486
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1013.3395
Zero-point vibrational energy (Hartree): 0.159451
Internal energy at 0 K (Hartree): -423.018645
Internal energy at 298.15 K (Hartree): -423.01036
Enthalpy at 298.15 K (Hartree): -423.009416
Free energy at 298.15 K (Hartree): -423.051508
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1857.0206416771
Atomization energy at 298.15 K (kcal/mol): -1868.708624311
Atomization enthalpy at 298.15 K (kcal/mol): -1879.377532329
Atomization free energy at 298.15 K (kcal/mol): -1728.1315480951