Molecule SMILES: O=C1C2COC1C=CC2
Rotational constants A, B, C (GHz): 2.16063, 1.94449, 1.79035
Dipole moment mu (Debye): 2.789
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 903.5569
Zero-point vibrational energy (Hartree): 0.138451
Internal energy at 0 K (Hartree): -421.848598
Internal energy at 298.15 K (Hartree): -421.841638
Enthalpy at 298.15 K (Hartree): -421.840694
Free energy at 298.15 K (Hartree): -421.879925
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1750.657238668
Atomization energy at 298.15 K (kcal/mol): -1761.399565239
Atomization enthalpy at 298.15 K (kcal/mol): -1770.882481247
Atomization free energy at 298.15 K (kcal/mol): -1634.175253034