Molecule SMILES: C1NC1C1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.57765, 1.03597, 0.9625
Dipole moment mu (Debye): 1.954
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1267.5542
Zero-point vibrational energy (Hartree): 0.161884
Internal energy at 0 K (Hartree): -382.021979
Internal energy at 298.15 K (Hartree): -382.014371
Enthalpy at 298.15 K (Hartree): -382.013426
Free energy at 298.15 K (Hartree): -382.054464
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1834.913499607
Atomization energy at 298.15 K (kcal/mol): -1847.026305834
Atomization enthalpy at 298.15 K (kcal/mol): -1857.694586343
Atomization free energy at 298.15 K (kcal/mol): -1705.683041129