Molecule SMILES: CN(C)c1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 3.90661, 1.12449, 0.89824
Dipole moment mu (Debye): 5.0514
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1267.7267
Zero-point vibrational energy (Hartree): 0.135603
Internal energy at 0 K (Hartree): -455.187134
Internal energy at 298.15 K (Hartree): -455.178108
Enthalpy at 298.15 K (Hartree): -455.177164
Free energy at 298.15 K (Hartree): -455.221022
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1665.54066289
Atomization energy at 298.15 K (kcal/mol): -1674.9853008491
Atomization enthalpy at 298.15 K (kcal/mol): -1684.468216857
Atomization free energy at 298.15 K (kcal/mol): -1550.049513967