Molecule SMILES: CN=c1[nH]ccc(=O)o1
Rotational constants A, B, C (GHz): 2.91947, 1.42349, 0.9626
Dipole moment mu (Debye): 4.422
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1161.7223
Zero-point vibrational energy (Hartree): 0.113198
Internal energy at 0 K (Hartree): -454.006452
Internal energy at 298.15 K (Hartree): -453.998182
Enthalpy at 298.15 K (Hartree): -453.997238
Free energy at 298.15 K (Hartree): -454.040537
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1552.5037016661
Atomization energy at 298.15 K (kcal/mol): -1560.645630941
Atomization enthalpy at 298.15 K (kcal/mol): -1568.942554939
Atomization free energy at 298.15 K (kcal/mol): -1450.507133788