Molecule SMILES: O1C2C3C2C2C1C32
Rotational constants A, B, C (GHz): 4.59499, 4.58277, 3.44438
Dipole moment mu (Debye): 1.3042
Isotropic polarizability alpha (Bohr^3): 54.11
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 473.638
Zero-point vibrational energy (Hartree): 0.104154
Internal energy at 0 K (Hartree): -307.253245
Internal energy at 298.15 K (Hartree): -307.248943
Enthalpy at 298.15 K (Hartree): -307.247999
Free energy at 298.15 K (Hartree): -307.280943
Heat capacity at 298.15 K (cal/mol K): 18.428
Atomization energy at 0 K (kcal/mol): -1321.782447564
Atomization energy at 298.15 K (kcal/mol): -1330.637854572
Atomization enthalpy at 298.15 K (kcal/mol): -1337.750041578
Atomization free energy at 298.15 K (kcal/mol): -1234.904454023