Molecule SMILES: O=C1C2C3OC4C3C2C14
Rotational constants A, B, C (GHz): 3.31504, 1.9017, 1.80214
Dipole moment mu (Debye): 3.9804
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 804.7171
Zero-point vibrational energy (Hartree): 0.114271
Internal energy at 0 K (Hartree): -420.559896
Internal energy at 298.15 K (Hartree): -420.554157
Enthalpy at 298.15 K (Hartree): -420.553213
Free energy at 298.15 K (Hartree): -420.589887
Heat capacity at 298.15 K (cal/mol K): 24.151
Atomization energy at 0 K (kcal/mol): -1569.836755264
Atomization energy at 298.15 K (kcal/mol): -1579.568164836
Atomization enthalpy at 298.15 K (kcal/mol): -1587.865088834
Atomization free energy at 298.15 K (kcal/mol): -1465.887379378