Molecule SMILES: c1c2n(nn1)CC=CC2
Rotational constants A, B, C (GHz): 3.68989, 1.63528, 1.14903
Dipole moment mu (Debye): 5.058
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1006.2528
Zero-point vibrational energy (Hartree): 0.128354
Internal energy at 0 K (Hartree): -396.948074
Internal energy at 298.15 K (Hartree): -396.94141
Enthalpy at 298.15 K (Hartree): -396.940466
Free energy at 298.15 K (Hartree): -396.979444
Heat capacity at 298.15 K (cal/mol K): 25.787
Atomization energy at 0 K (kcal/mol): -1640.2758955321
Atomization energy at 298.15 K (kcal/mol): -1650.3147845141
Atomization enthalpy at 298.15 K (kcal/mol): -1659.204704517
Atomization free energy at 298.15 K (kcal/mol): -1530.0941002581