Molecule SMILES: C1C=Cc2c([nH]nn2)O1
Rotational constants A, B, C (GHz): 3.80485, 1.66426, 1.17242
Dipole moment mu (Debye): 4.3919
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 962.3705
Zero-point vibrational energy (Hartree): 0.104152
Internal energy at 0 K (Hartree): -432.863405
Internal energy at 298.15 K (Hartree): -432.856874
Enthalpy at 298.15 K (Hartree): -432.85593
Free energy at 298.15 K (Hartree): -432.894589
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1450.8121031621
Atomization energy at 298.15 K (kcal/mol): -1459.156717844
Atomization enthalpy at 298.15 K (kcal/mol): -1466.860645837
Atomization free energy at 298.15 K (kcal/mol): -1353.6285293141