Molecule SMILES: c1c2c(n[nH]1)C=CCN2
Rotational constants A, B, C (GHz): 3.68001, 1.61083, 1.14578
Dipole moment mu (Debye): 1.8494
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1012.3994
Zero-point vibrational energy (Hartree): 0.1291
Internal energy at 0 K (Hartree): -396.95105
Internal energy at 298.15 K (Hartree): -396.944276
Enthalpy at 298.15 K (Hartree): -396.943332
Free energy at 298.15 K (Hartree): -396.982087
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1642.143362316
Atomization energy at 298.15 K (kcal/mol): -1652.113225308
Atomization enthalpy at 298.15 K (kcal/mol): -1661.003145311
Atomization free energy at 298.15 K (kcal/mol): -1531.752606545