Molecule SMILES: CNc1cc(=O)[nH]cn1
Rotational constants A, B, C (GHz): 4.02355, 1.13528, 0.89112
Dipole moment mu (Debye): 3.6916
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1251.7734
Zero-point vibrational energy (Hartree): 0.126724
Internal energy at 0 K (Hartree): -434.143821
Internal energy at 298.15 K (Hartree): -434.135541
Enthalpy at 298.15 K (Hartree): -434.134597
Free energy at 298.15 K (Hartree): -434.177329
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1626.433046992
Atomization energy at 298.15 K (kcal/mol): -1635.457253921
Atomization enthalpy at 298.15 K (kcal/mol): -1644.347173924
Atomization free energy at 298.15 K (kcal/mol): -1517.336842288