Molecule SMILES: O1C2C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.75694, 3.16573, 2.81686
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 57.26
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 583.3254
Zero-point vibrational energy (Hartree): 0.110798
Internal energy at 0 K (Hartree): -382.505989
Internal energy at 298.15 K (Hartree): -382.501479
Enthalpy at 298.15 K (Hartree): -382.500534
Free energy at 298.15 K (Hartree): -382.534347
Heat capacity at 298.15 K (cal/mol K): 19.868
Atomization energy at 0 K (kcal/mol): -1439.8576785491
Atomization energy at 298.15 K (kcal/mol): -1449.471116429
Atomization enthalpy at 298.15 K (kcal/mol): -1457.175044422
Atomization free energy at 298.15 K (kcal/mol): -1344.0106988711