Molecule SMILES: OCC1=NON=CC1=N
Rotational constants A, B, C (GHz): 2.70978, 1.50359, 0.97281
Dipole moment mu (Debye): 3.2893
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1119.5615
Zero-point vibrational energy (Hartree): 0.099853
Internal energy at 0 K (Hartree): -469.91896
Internal energy at 298.15 K (Hartree): -469.910966
Enthalpy at 298.15 K (Hartree): -469.910022
Free energy at 298.15 K (Hartree): -469.951977
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1348.997512894
Atomization energy at 298.15 K (kcal/mol): -1356.4234544
Atomization enthalpy at 298.15 K (kcal/mol): -1364.127382393
Atomization free energy at 298.15 K (kcal/mol): -1252.708139371