Molecule SMILES: CC1(C=O)N=CNC1=N
Rotational constants A, B, C (GHz): 2.47719, 1.58036, 1.30526
Dipole moment mu (Debye): 5.7479
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1016.3726
Zero-point vibrational energy (Hartree): 0.123594
Internal energy at 0 K (Hartree): -434.097244
Internal energy at 298.15 K (Hartree): -434.088561
Enthalpy at 298.15 K (Hartree): -434.087617
Free energy at 298.15 K (Hartree): -434.130912
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1597.205560299
Atomization energy at 298.15 K (kcal/mol): -1605.976881101
Atomization enthalpy at 298.15 K (kcal/mol): -1614.8668011041
Atomization free energy at 298.15 K (kcal/mol): -1488.2097570351