Molecule SMILES: ON=C1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.76941, 1.25751, 1.03517
Dipole moment mu (Debye): 1.0396
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1120.0279
Zero-point vibrational energy (Hartree): 0.125457
Internal energy at 0 K (Hartree): -437.833899
Internal energy at 298.15 K (Hartree): -437.826501
Enthalpy at 298.15 K (Hartree): -437.825557
Free energy at 298.15 K (Hartree): -437.865952
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1592.829312533
Atomization energy at 298.15 K (kcal/mol): -1602.407609909
Atomization enthalpy at 298.15 K (kcal/mol): -1611.297529912
Atomization free energy at 298.15 K (kcal/mol): -1483.1802724