Molecule SMILES: CC1OC1C1=CON=N1
Rotational constants A, B, C (GHz): 3.88147, 1.07731, 1.04527
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1167.4649
Zero-point vibrational energy (Hartree): 0.111633
Internal energy at 0 K (Hartree): -453.901413
Internal energy at 298.15 K (Hartree): -453.893647
Enthalpy at 298.15 K (Hartree): -453.892703
Free energy at 298.15 K (Hartree): -453.934507
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1486.5907838151
Atomization energy at 298.15 K (kcal/mol): -1495.048977626
Atomization enthalpy at 298.15 K (kcal/mol): -1503.345901624
Atomization free energy at 298.15 K (kcal/mol): -1383.972354518