Molecule SMILES: O1C2C3C4C5C2C5C1C34
Rotational constants A, B, C (GHz): 2.82436, 2.66168, 2.22178
Dipole moment mu (Debye): 1.5778
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 736.0464
Zero-point vibrational energy (Hartree): 0.141099
Internal energy at 0 K (Hartree): -384.675672
Internal energy at 298.15 K (Hartree): -384.67078
Enthalpy at 298.15 K (Hartree): -384.669835
Free energy at 298.15 K (Hartree): -384.704583
Heat capacity at 298.15 K (cal/mol K): 23.04
Atomization energy at 0 K (kcal/mol): -1778.8204700971
Atomization energy at 298.15 K (kcal/mol): -1790.8611127891
Atomization enthalpy at 298.15 K (kcal/mol): -1800.343401288
Atomization free energy at 298.15 K (kcal/mol): -1661.078446391