Molecule SMILES: CNc1c(c[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.72513, 1.28889, 0.88106
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1258.7073
Zero-point vibrational energy (Hartree): 0.125687
Internal energy at 0 K (Hartree): -434.096739
Internal energy at 298.15 K (Hartree): -434.088191
Enthalpy at 298.15 K (Hartree): -434.087246
Free energy at 298.15 K (Hartree): -434.13019
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1596.888668254
Atomization energy at 298.15 K (kcal/mol): -1605.744702771
Atomization enthalpy at 298.15 K (kcal/mol): -1614.633995265
Atomization free energy at 298.15 K (kcal/mol): -1487.756695537