Molecule SMILES: CC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.85903, 1.9741, 1.31664
Dipole moment mu (Debye): 4.8522
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 886.8412
Zero-point vibrational energy (Hartree): 0.107723
Internal energy at 0 K (Hartree): -378.756416
Internal energy at 298.15 K (Hartree): -378.749396
Enthalpy at 298.15 K (Hartree): -378.748451
Free energy at 298.15 K (Hartree): -378.787974
Heat capacity at 298.15 K (cal/mol K): 25.832
Atomization energy at 0 K (kcal/mol): -1436.127765053
Atomization energy at 298.15 K (kcal/mol): -1444.165527834
Atomization enthalpy at 298.15 K (kcal/mol): -1451.869455827
Atomization free energy at 298.15 K (kcal/mol): -1341.928624009