Molecule SMILES: N=C1C2C3N=CN1C23
Rotational constants A, B, C (GHz): 4.26966, 2.53007, 2.09123
Dipole moment mu (Debye): 1.9897
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 658.2855
Zero-point vibrational energy (Hartree): 0.097919
Internal energy at 0 K (Hartree): -357.591031
Internal energy at 298.15 K (Hartree): -357.585643
Enthalpy at 298.15 K (Hartree): -357.584699
Free energy at 298.15 K (Hartree): -357.620301
Heat capacity at 298.15 K (cal/mol K): 21.776
Atomization energy at 0 K (kcal/mol): -1320.418870507
Atomization energy at 298.15 K (kcal/mol): -1328.592175232
Atomization enthalpy at 298.15 K (kcal/mol): -1335.703734729
Atomization free energy at 298.15 K (kcal/mol): -1231.41738651