Molecule SMILES: CN=CNc1n[nH]nn1
Rotational constants A, B, C (GHz): 5.25455, 0.91036, 0.77966
Dipole moment mu (Debye): 3.6029
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1403.991
Zero-point vibrational energy (Hartree): 0.113998
Internal energy at 0 K (Hartree): -446.283854
Internal energy at 298.15 K (Hartree): -446.275573
Enthalpy at 298.15 K (Hartree): -446.274628
Free energy at 298.15 K (Hartree): -446.31815
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1404.825733606
Atomization energy at 298.15 K (kcal/mol): -1412.959505264
Atomization enthalpy at 298.15 K (kcal/mol): -1421.255801753
Atomization free energy at 298.15 K (kcal/mol): -1302.241189795