Molecule SMILES: CNc1cc([nH]c1)C=O
Rotational constants A, B, C (GHz): 6.45209, 0.83801, 0.74685
Dipole moment mu (Debye): 3.7956
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1474.0461
Zero-point vibrational energy (Hartree): 0.137169
Internal energy at 0 K (Hartree): -418.053841
Internal energy at 298.15 K (Hartree): -418.045252
Enthalpy at 298.15 K (Hartree): -418.044308
Free energy at 298.15 K (Hartree): -418.087241
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1718.573958516
Atomization energy at 298.15 K (kcal/mol): -1728.293445417
Atomization enthalpy at 298.15 K (kcal/mol): -1737.776361425
Atomization free energy at 298.15 K (kcal/mol): -1603.032608873