Molecule SMILES: Cc1c2n(nn1)CC=C2
Rotational constants A, B, C (GHz): 3.45177, 1.61224, 1.11424
Dipole moment mu (Debye): 4.728
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1051.2245
Zero-point vibrational energy (Hartree): 0.126615
Internal energy at 0 K (Hartree): -396.94437
Internal energy at 298.15 K (Hartree): -396.937061
Enthalpy at 298.15 K (Hartree): -396.936117
Free energy at 298.15 K (Hartree): -396.976755
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1637.9516021961
Atomization energy at 298.15 K (kcal/mol): -1647.5857478731
Atomization enthalpy at 298.15 K (kcal/mol): -1656.475667876
Atomization free energy at 298.15 K (kcal/mol): -1528.4067285571