Molecule SMILES: CCN=c1oc(no1)O
Rotational constants A, B, C (GHz): 6.26038, 0.83099, 0.75013
Dipole moment mu (Debye): 1.9903
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1473.3767
Zero-point vibrational energy (Hartree): 0.111376
Internal energy at 0 K (Hartree): -491.067885
Internal energy at 298.15 K (Hartree): -491.05942
Enthalpy at 298.15 K (Hartree): -491.058475
Free energy at 298.15 K (Hartree): -491.102262
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1454.3776093
Atomization energy at 298.15 K (kcal/mol): -1462.396546811
Atomization enthalpy at 298.15 K (kcal/mol): -1470.6928433
Atomization free energy at 298.15 K (kcal/mol): -1352.308250378