Molecule SMILES: ON=C1C=CC2COC12
Rotational constants A, B, C (GHz): 3.65872, 1.2993, 1.05626
Dipole moment mu (Debye): 2.2624
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1110.8636
Zero-point vibrational energy (Hartree): 0.125476
Internal energy at 0 K (Hartree): -437.832596
Internal energy at 298.15 K (Hartree): -437.825238
Enthalpy at 298.15 K (Hartree): -437.824294
Free energy at 298.15 K (Hartree): -437.864559
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1592.0116683061
Atomization energy at 298.15 K (kcal/mol): -1601.615066042
Atomization enthalpy at 298.15 K (kcal/mol): -1610.504986045
Atomization free energy at 298.15 K (kcal/mol): -1482.306152363