Molecule SMILES: C1C2CN1C1=NON=C21
Rotational constants A, B, C (GHz): 4.18569, 1.69211, 1.45557
Dipole moment mu (Debye): 5.0396
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 862.1416
Zero-point vibrational energy (Hartree): 0.103885
Internal energy at 0 K (Hartree): -432.746239
Internal energy at 298.15 K (Hartree): -432.740579
Enthalpy at 298.15 K (Hartree): -432.739635
Free energy at 298.15 K (Hartree): -432.776146
Heat capacity at 298.15 K (cal/mol K): 23.403
Atomization energy at 0 K (kcal/mol): -1377.289383668
Atomization energy at 298.15 K (kcal/mol): -1386.1805586891
Atomization enthalpy at 298.15 K (kcal/mol): -1393.8844866821
Atomization free energy at 298.15 K (kcal/mol): -1279.304480827