Molecule SMILES: O=C1C=CC2OC2C=C1
Rotational constants A, B, C (GHz): 2.97176, 1.5965, 1.18421
Dipole moment mu (Debye): 4.1163
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1011.3027
Zero-point vibrational energy (Hartree): 0.113924
Internal energy at 0 K (Hartree): -420.625839
Internal energy at 298.15 K (Hartree): -420.618801
Enthalpy at 298.15 K (Hartree): -420.617857
Free energy at 298.15 K (Hartree): -420.657745
Heat capacity at 298.15 K (cal/mol K): 27.086
Atomization energy at 0 K (kcal/mol): -1611.216581251
Atomization energy at 298.15 K (kcal/mol): -1620.1328566321
Atomization enthalpy at 298.15 K (kcal/mol): -1628.42978063
Atomization free energy at 298.15 K (kcal/mol): -1508.4688851