Molecule SMILES: O1C2C3C4C1C1C2C3C41
Rotational constants A, B, C (GHz): 3.06896, 2.49598, 2.29315
Dipole moment mu (Debye): 1.361
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 727.7461
Zero-point vibrational energy (Hartree): 0.140464
Internal energy at 0 K (Hartree): -384.63216
Internal energy at 298.15 K (Hartree): -384.627329
Enthalpy at 298.15 K (Hartree): -384.626385
Free energy at 298.15 K (Hartree): -384.661029
Heat capacity at 298.15 K (cal/mol K): 22.661
Atomization energy at 0 K (kcal/mol): -1751.516298489
Atomization energy at 298.15 K (kcal/mol): -1763.5952192301
Atomization enthalpy at 298.15 K (kcal/mol): -1773.078135238
Atomization free energy at 298.15 K (kcal/mol): -1633.7479194051