Molecule SMILES: CN=C1N=CNC=C1C
Rotational constants A, B, C (GHz): 2.48998, 1.59205, 0.9828
Dipole moment mu (Debye): 5.0958
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1194.8757
Zero-point vibrational energy (Hartree): 0.148727
Internal energy at 0 K (Hartree): -398.171408
Internal energy at 298.15 K (Hartree): -398.162552
Enthalpy at 298.15 K (Hartree): -398.161608
Free energy at 298.15 K (Hartree): -398.205337
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1780.077370624
Atomization energy at 298.15 K (kcal/mol): -1790.517865366
Atomization enthalpy at 298.15 K (kcal/mol): -1800.593777379
Atomization free energy at 298.15 K (kcal/mol): -1658.130409109