Molecule SMILES: ON=C1C=CC2OC12
Rotational constants A, B, C (GHz): 5.04526, 1.65503, 1.34067
Dipole moment mu (Debye): 1.8724
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 861.8692
Zero-point vibrational energy (Hartree): 0.095902
Internal energy at 0 K (Hartree): -398.537427
Internal energy at 298.15 K (Hartree): -398.531058
Enthalpy at 298.15 K (Hartree): -398.530114
Free energy at 298.15 K (Hartree): -398.567867
Heat capacity at 298.15 K (cal/mol K): 24.532
Atomization energy at 0 K (kcal/mol): -1310.981135147
Atomization energy at 298.15 K (kcal/mol): -1318.538853543
Atomization enthalpy at 298.15 K (kcal/mol): -1325.65041304
Atomization free energy at 298.15 K (kcal/mol): -1222.818003174