Molecule SMILES: C1C2NC2C2=CNC=C12
Rotational constants A, B, C (GHz): 3.95472, 1.5295, 1.19726
Dipole moment mu (Debye): 1.6781
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1011.2561
Zero-point vibrational energy (Hartree): 0.140561
Internal energy at 0 K (Hartree): -380.881586
Internal energy at 298.15 K (Hartree): -380.875027
Enthalpy at 298.15 K (Hartree): -380.874083
Free energy at 298.15 K (Hartree): -380.91223
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1747.1582484841
Atomization energy at 298.15 K (kcal/mol): -1758.152206164
Atomization enthalpy at 298.15 K (kcal/mol): -1767.635122172
Atomization free energy at 298.15 K (kcal/mol): -1630.1435077091