Molecule SMILES: O=C1OC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.48968, 1.8807, 1.48263
Dipole moment mu (Debye): 4.9136
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 860.1085
Zero-point vibrational energy (Hartree): 0.115069
Internal energy at 0 K (Hartree): -420.603177
Internal energy at 298.15 K (Hartree): -420.59729
Enthalpy at 298.15 K (Hartree): -420.596346
Free energy at 298.15 K (Hartree): -420.633314
Heat capacity at 298.15 K (cal/mol K): 24.675
Atomization energy at 0 K (kcal/mol): -1596.9959722931
Atomization energy at 298.15 K (kcal/mol): -1606.634510533
Atomization enthalpy at 298.15 K (kcal/mol): -1614.931434531
Atomization free energy at 298.15 K (kcal/mol): -1493.138212721