Molecule SMILES: c1c2c(c([nH]1)N)C=CC2
Rotational constants A, B, C (GHz): 3.28161, 1.55534, 1.06771
Dipole moment mu (Debye): 1.0415
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1089.2136
Zero-point vibrational energy (Hartree): 0.139171
Internal energy at 0 K (Hartree): -380.909504
Internal energy at 298.15 K (Hartree): -380.901843
Enthalpy at 298.15 K (Hartree): -380.900899
Free energy at 298.15 K (Hartree): -380.941773
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1764.6770447461
Atomization energy at 298.15 K (kcal/mol): -1774.979487508
Atomization enthalpy at 298.15 K (kcal/mol): -1784.462403516
Atomization free energy at 298.15 K (kcal/mol): -1648.682006096