Molecule SMILES: Cn1c(cncc1=O)N
Rotational constants A, B, C (GHz): 2.35378, 1.95987, 1.07806
Dipole moment mu (Debye): 5.7656
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1055.9996
Zero-point vibrational energy (Hartree): 0.126236
Internal energy at 0 K (Hartree): -434.124773
Internal energy at 298.15 K (Hartree): -434.116834
Enthalpy at 298.15 K (Hartree): -434.115889
Free energy at 298.15 K (Hartree): -434.156952
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1614.48025556
Atomization energy at 298.15 K (kcal/mol): -1623.718443058
Atomization enthalpy at 298.15 K (kcal/mol): -1632.607735552
Atomization free energy at 298.15 K (kcal/mol): -1504.550091395