Molecule SMILES: C1N=C2NC3C=CC1C23
Rotational constants A, B, C (GHz): 2.78638, 2.3409, 1.64281
Dipole moment mu (Debye): 3.2196
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 841.9669
Zero-point vibrational energy (Hartree): 0.139779
Internal energy at 0 K (Hartree): -380.835749
Internal energy at 298.15 K (Hartree): -380.829688
Enthalpy at 298.15 K (Hartree): -380.828744
Free energy at 298.15 K (Hartree): -380.865758
Heat capacity at 298.15 K (cal/mol K): 25.992
Atomization energy at 0 K (kcal/mol): -1718.395118451
Atomization energy at 298.15 K (kcal/mol): -1729.701575613
Atomization enthalpy at 298.15 K (kcal/mol): -1739.184491621
Atomization free energy at 298.15 K (kcal/mol): -1600.981909461