Molecule SMILES: CC1=CN=C(N)OC1=N
Rotational constants A, B, C (GHz): 3.20256, 1.43295, 0.99646
Dipole moment mu (Debye): 3.1312
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1145.0133
Zero-point vibrational energy (Hartree): 0.125519
Internal energy at 0 K (Hartree): -434.125158
Internal energy at 298.15 K (Hartree): -434.116923
Enthalpy at 298.15 K (Hartree): -434.115979
Free energy at 298.15 K (Hartree): -434.157713
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1614.721846525
Atomization energy at 298.15 K (kcal/mol): -1623.774291359
Atomization enthalpy at 298.15 K (kcal/mol): -1632.664211362
Atomization free energy at 298.15 K (kcal/mol): -1505.027625744