Molecule SMILES: CN=CNc1cn[nH]n1
Rotational constants A, B, C (GHz): 4.93815, 0.92113, 0.78007
Dipole moment mu (Debye): 2.3324
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1411.765
Zero-point vibrational energy (Hartree): 0.126591
Internal energy at 0 K (Hartree): -430.25165
Internal energy at 298.15 K (Hartree): -430.243353
Enthalpy at 298.15 K (Hartree): -430.242409
Free energy at 298.15 K (Hartree): -430.285087
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1533.221605114
Atomization energy at 298.15 K (kcal/mol): -1542.234516881
Atomization enthalpy at 298.15 K (kcal/mol): -1551.124436884
Atomization free energy at 298.15 K (kcal/mol): -1423.720657105