Molecule SMILES: CN=C1OC=CNC1=N
Rotational constants A, B, C (GHz): 2.63008, 1.62485, 1.01066
Dipole moment mu (Debye): 4.8293
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1132.4119
Zero-point vibrational energy (Hartree): 0.124503
Internal energy at 0 K (Hartree): -434.074133
Internal energy at 298.15 K (Hartree): -434.065548
Enthalpy at 298.15 K (Hartree): -434.064604
Free energy at 298.15 K (Hartree): -434.108421
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1582.7031998001
Atomization energy at 298.15 K (kcal/mol): -1591.536016484
Atomization enthalpy at 298.15 K (kcal/mol): -1600.425936487
Atomization free energy at 298.15 K (kcal/mol): -1474.096452116