Molecule SMILES: C1C2CN1C1=C2NC=C1
Rotational constants A, B, C (GHz): 4.10539, 1.6096, 1.3844
Dipole moment mu (Debye): 3.2926
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 940.2829
Zero-point vibrational energy (Hartree): 0.140284
Internal energy at 0 K (Hartree): -380.819705
Internal energy at 298.15 K (Hartree): -380.813299
Enthalpy at 298.15 K (Hartree): -380.812354
Free energy at 298.15 K (Hartree): -380.850859
Heat capacity at 298.15 K (cal/mol K): 26.528
Atomization energy at 0 K (kcal/mol): -1708.327364055
Atomization energy at 298.15 K (kcal/mol): -1719.417330612
Atomization enthalpy at 298.15 K (kcal/mol): -1728.899619111
Atomization free energy at 298.15 K (kcal/mol): -1591.6326528701