Molecule SMILES: CN=CNc1ncon1
Rotational constants A, B, C (GHz): 5.19113, 0.91396, 0.78088
Dipole moment mu (Debye): 2.8965
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1403.9314
Zero-point vibrational energy (Hartree): 0.113225
Internal energy at 0 K (Hartree): -450.121627
Internal energy at 298.15 K (Hartree): -450.113474
Enthalpy at 298.15 K (Hartree): -450.11253
Free energy at 298.15 K (Hartree): -450.155146
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1463.901940902
Atomization energy at 298.15 K (kcal/mol): -1472.116661221
Atomization enthalpy at 298.15 K (kcal/mol): -1480.413585219
Atomization free energy at 298.15 K (kcal/mol): -1361.190012764