Molecule SMILES: C1C=Cc2c1c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.38419, 1.58174, 1.08684
Dipole moment mu (Debye): 1.9375
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1054.7181
Zero-point vibrational energy (Hartree): 0.128082
Internal energy at 0 K (Hartree): -396.953951
Internal energy at 298.15 K (Hartree): -396.946732
Enthalpy at 298.15 K (Hartree): -396.945787
Free energy at 298.15 K (Hartree): -396.98521
Heat capacity at 298.15 K (cal/mol K): 28.761
Atomization energy at 0 K (kcal/mol): -1643.963765925
Atomization energy at 298.15 K (kcal/mol): -1653.654387412
Atomization enthalpy at 298.15 K (kcal/mol): -1662.543679906
Atomization free energy at 298.15 K (kcal/mol): -1533.712317152