Molecule SMILES: NC1=C(OC=N)C=CO1
Rotational constants A, B, C (GHz): 3.38691, 1.13212, 0.88227
Dipole moment mu (Debye): 2.0061
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1253.1957
Zero-point vibrational energy (Hartree): 0.112704
Internal energy at 0 K (Hartree): -453.954597
Internal energy at 298.15 K (Hartree): -453.946158
Enthalpy at 298.15 K (Hartree): -453.945214
Free energy at 298.15 K (Hartree): -453.988718
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1519.964222471
Atomization energy at 298.15 K (kcal/mol): -1528.000102725
Atomization enthalpy at 298.15 K (kcal/mol): -1536.297026723
Atomization free energy at 298.15 K (kcal/mol): -1417.990244917