Molecule SMILES: c1cc2n(c1)C=CCN2
Rotational constants A, B, C (GHz): 3.71196, 1.64092, 1.16836
Dipole moment mu (Debye): 2.0238
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1016.9491
Zero-point vibrational energy (Hartree): 0.140076
Internal energy at 0 K (Hartree): -380.906991
Internal energy at 298.15 K (Hartree): -380.900144
Enthalpy at 298.15 K (Hartree): -380.8992
Free energy at 298.15 K (Hartree): -380.93806
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1763.100114629
Atomization energy at 298.15 K (kcal/mol): -1773.9133497171
Atomization enthalpy at 298.15 K (kcal/mol): -1783.396265725
Atomization free energy at 298.15 K (kcal/mol): -1646.3520651791