Molecule SMILES: C1C=CC2NC2C2NC12
Rotational constants A, B, C (GHz): 2.47255, 1.97593, 1.33565
Dipole moment mu (Debye): 2.1644
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 989.8202
Zero-point vibrational energy (Hartree): 0.163358
Internal energy at 0 K (Hartree): -382.018915
Internal energy at 298.15 K (Hartree): -382.011904
Enthalpy at 298.15 K (Hartree): -382.010959
Free energy at 298.15 K (Hartree): -382.049894
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1832.990812031
Atomization energy at 298.15 K (kcal/mol): -1845.4782411311
Atomization enthalpy at 298.15 K (kcal/mol): -1856.14652164
Atomization free energy at 298.15 K (kcal/mol): -1702.815324999