Molecule SMILES: O=C1C2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 3.64049, 1.83078, 1.58096
Dipole moment mu (Debye): 2.0091
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 834.1181
Zero-point vibrational energy (Hartree): 0.1156
Internal energy at 0 K (Hartree): -420.60745
Internal energy at 298.15 K (Hartree): -420.601861
Enthalpy at 298.15 K (Hartree): -420.600916
Free energy at 298.15 K (Hartree): -420.637325
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1599.67731825
Atomization energy at 298.15 K (kcal/mol): -1609.502854172
Atomization enthalpy at 298.15 K (kcal/mol): -1617.799150661
Atomization free energy at 298.15 K (kcal/mol): -1495.65515132