Molecule SMILES: CCN=C1NC=NC1C
Rotational constants A, B, C (GHz): 3.32136, 1.0195, 0.81734
Dipole moment mu (Debye): 2.9505
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1448.5426
Zero-point vibrational energy (Hartree): 0.1708
Internal energy at 0 K (Hartree): -399.36043
Internal energy at 298.15 K (Hartree): -399.350806
Enthalpy at 298.15 K (Hartree): -399.349862
Free energy at 298.15 K (Hartree): -399.395834
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -1898.347756908
Atomization energy at 298.15 K (kcal/mol): -1910.083430226
Atomization enthalpy at 298.15 K (kcal/mol): -1921.345334249
Atomization free energy at 298.15 K (kcal/mol): -1763.955409396