Molecule SMILES: C1C2NC2C=CC2NC12
Rotational constants A, B, C (GHz): 3.0784, 1.58686, 1.17404
Dipole moment mu (Debye): 2.9188
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1057.4682
Zero-point vibrational energy (Hartree): 0.163189
Internal energy at 0 K (Hartree): -382.0228
Internal energy at 298.15 K (Hartree): -382.015726
Enthalpy at 298.15 K (Hartree): -382.014782
Free energy at 298.15 K (Hartree): -382.053956
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1835.4286844961
Atomization energy at 298.15 K (kcal/mol): -1847.876580529
Atomization enthalpy at 298.15 K (kcal/mol): -1858.545488547
Atomization free energy at 298.15 K (kcal/mol): -1705.3642665571