Molecule SMILES: O=CC1NC=NC1C#N
Rotational constants A, B, C (GHz): 2.26219, 1.73758, 1.12739
Dipole moment mu (Debye): 4.3646
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1030.3794
Zero-point vibrational energy (Hartree): 0.101894
Internal energy at 0 K (Hartree): -432.888256
Internal energy at 298.15 K (Hartree): -432.880484
Enthalpy at 298.15 K (Hartree): -432.87954
Free energy at 298.15 K (Hartree): -432.92134
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1466.406329321
Atomization energy at 298.15 K (kcal/mol): -1473.972205334
Atomization enthalpy at 298.15 K (kcal/mol): -1481.676133327
Atomization free energy at 298.15 K (kcal/mol): -1370.415022573