Molecule SMILES: CCN=c1cncno1
Rotational constants A, B, C (GHz): 4.13291, 1.09605, 0.93134
Dipole moment mu (Debye): 0.3465
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1251.4834
Zero-point vibrational energy (Hartree): 0.124146
Internal energy at 0 K (Hartree): -434.034869
Internal energy at 298.15 K (Hartree): -434.026631
Enthalpy at 298.15 K (Hartree): -434.025686
Free energy at 298.15 K (Hartree): -434.068722
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1558.064686424
Atomization energy at 298.15 K (kcal/mol): -1567.115248731
Atomization enthalpy at 298.15 K (kcal/mol): -1576.004541225
Atomization free energy at 298.15 K (kcal/mol): -1449.184972325