Molecule SMILES: c1nc2n(n1)CC=CC2
Rotational constants A, B, C (GHz): 3.65429, 1.68373, 1.16911
Dipole moment mu (Debye): 3.4207
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 994.5
Zero-point vibrational energy (Hartree): 0.129099
Internal energy at 0 K (Hartree): -396.976871
Internal energy at 298.15 K (Hartree): -396.970292
Enthalpy at 298.15 K (Hartree): -396.969347
Free energy at 298.15 K (Hartree): -397.008063
Heat capacity at 298.15 K (cal/mol K): 25.491
Atomization energy at 0 K (kcal/mol): -1658.3462722051
Atomization energy at 298.15 K (kcal/mol): -1668.438499452
Atomization enthalpy at 298.15 K (kcal/mol): -1677.327791946
Atomization free energy at 298.15 K (kcal/mol): -1548.0527803291