Molecule SMILES: CN1C=CC=CNC1=O
Rotational constants A, B, C (GHz): 2.64913, 1.71543, 1.09546
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1080.6657
Zero-point vibrational energy (Hartree): 0.138123
Internal energy at 0 K (Hartree): -418.05697
Internal energy at 298.15 K (Hartree): -418.048784
Enthalpy at 298.15 K (Hartree): -418.04784
Free energy at 298.15 K (Hartree): -418.089946
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1720.537434177
Atomization energy at 298.15 K (kcal/mol): -1730.5098072051
Atomization enthalpy at 298.15 K (kcal/mol): -1739.992723213
Atomization free energy at 298.15 K (kcal/mol): -1604.730020718