Molecule SMILES: CN(C)C1=CC(=O)NC1
Rotational constants A, B, C (GHz): 3.73518, 1.05641, 0.83875
Dipole moment mu (Debye): 6.2795
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1359.2144
Zero-point vibrational energy (Hartree): 0.15971
Internal energy at 0 K (Hartree): -419.25215
Internal energy at 298.15 K (Hartree): -419.242778
Enthalpy at 298.15 K (Hartree): -419.241834
Free energy at 298.15 K (Hartree): -419.286435
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1842.672020883
Atomization energy at 298.15 K (kcal/mol): -1853.677273725
Atomization enthalpy at 298.15 K (kcal/mol): -1864.346181743
Atomization free energy at 298.15 K (kcal/mol): -1714.315054933