Molecule SMILES: C1C=CC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.50918, 2.00025, 1.53646
Dipole moment mu (Debye): 1.3025
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 943.9634
Zero-point vibrational energy (Hartree): 0.162677
Internal energy at 0 K (Hartree): -385.905215
Internal energy at 298.15 K (Hartree): -385.898218
Enthalpy at 298.15 K (Hartree): -385.897274
Free energy at 298.15 K (Hartree): -385.936789
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1922.51814857
Atomization energy at 298.15 K (kcal/mol): -1935.014990305
Atomization enthalpy at 298.15 K (kcal/mol): -1945.683898323
Atomization free energy at 298.15 K (kcal/mol): -1793.076219559