Molecule SMILES: O=C1OC2C=CC3C2C13
Rotational constants A, B, C (GHz): 3.14029, 1.83567, 1.60417
Dipole moment mu (Debye): 4.4698
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 856.6604
Zero-point vibrational energy (Hartree): 0.11562
Internal energy at 0 K (Hartree): -420.657308
Internal energy at 298.15 K (Hartree): -420.651315
Enthalpy at 298.15 K (Hartree): -420.65037
Free energy at 298.15 K (Hartree): -420.687604
Heat capacity at 298.15 K (cal/mol K): 24.745
Atomization energy at 0 K (kcal/mol): -1630.9636619721
Atomization energy at 298.15 K (kcal/mol): -1640.535684258
Atomization enthalpy at 298.15 K (kcal/mol): -1648.831980747
Atomization free energy at 298.15 K (kcal/mol): -1527.205676331