Molecule SMILES: CC(=N)Nc1ncon1
Rotational constants A, B, C (GHz): 5.02186, 1.00021, 0.83844
Dipole moment mu (Debye): 3.8132
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1309.5597
Zero-point vibrational energy (Hartree): 0.113417
Internal energy at 0 K (Hartree): -450.132503
Internal energy at 298.15 K (Hartree): -450.124307
Enthalpy at 298.15 K (Hartree): -450.123363
Free energy at 298.15 K (Hartree): -450.166284
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1470.726728786
Atomization energy at 298.15 K (kcal/mol): -1478.914466218
Atomization enthalpy at 298.15 K (kcal/mol): -1487.211390216
Atomization free energy at 298.15 K (kcal/mol): -1368.179208006