Molecule SMILES: CC1=NNC(=N)C=C1
Rotational constants A, B, C (GHz): 5.56254, 1.56714, 1.23201
Dipole moment mu (Debye): 2.3516
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 951.0553
Zero-point vibrational energy (Hartree): 0.120911
Internal energy at 0 K (Hartree): -358.86427
Internal energy at 298.15 K (Hartree): -358.857221
Enthalpy at 298.15 K (Hartree): -358.856277
Free energy at 298.15 K (Hartree): -358.895413
Heat capacity at 298.15 K (cal/mol K): 26.783
Atomization energy at 0 K (kcal/mol): -1491.536182244
Atomization energy at 298.15 K (kcal/mol): -1500.444300008
Atomization enthalpy at 298.15 K (kcal/mol): -1508.741851515
Atomization free energy at 298.15 K (kcal/mol): -1390.3390608321