Molecule SMILES: O=C1C2C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.29681, 2.00052, 1.7977
Dipole moment mu (Debye): 3.2867
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 793.6133
Zero-point vibrational energy (Hartree): 0.115485
Internal energy at 0 K (Hartree): -420.603922
Internal energy at 298.15 K (Hartree): -420.598353
Enthalpy at 298.15 K (Hartree): -420.597409
Free energy at 298.15 K (Hartree): -420.63374
Heat capacity at 298.15 K (cal/mol K): 23.761
Atomization energy at 0 K (kcal/mol): -1597.4634664981
Atomization energy at 298.15 K (kcal/mol): -1607.3015526
Atomization enthalpy at 298.15 K (kcal/mol): -1615.598476598
Atomization free energy at 298.15 K (kcal/mol): -1493.4055315551