Molecule SMILES: CNc1cc(c[nH]1)C=O
Rotational constants A, B, C (GHz): 5.59468, 0.8356, 0.76569
Dipole moment mu (Debye): 5.119
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1467.6974
Zero-point vibrational energy (Hartree): 0.137056
Internal energy at 0 K (Hartree): -418.048771
Internal energy at 298.15 K (Hartree): -418.04004
Enthalpy at 298.15 K (Hartree): -418.039096
Free energy at 298.15 K (Hartree): -418.082916
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1715.392487886
Atomization energy at 298.15 K (kcal/mol): -1725.022868509
Atomization enthalpy at 298.15 K (kcal/mol): -1734.505784517
Atomization free energy at 298.15 K (kcal/mol): -1600.318632448