Molecule SMILES: CN(C)c1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.98337, 1.06021, 0.88078
Dipole moment mu (Debye): 4.5399
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1311.1401
Zero-point vibrational energy (Hartree): 0.148148
Internal energy at 0 K (Hartree): -435.310411
Internal energy at 298.15 K (Hartree): -435.301222
Enthalpy at 298.15 K (Hartree): -435.300277
Free energy at 298.15 K (Hartree): -435.344301
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1730.627151388
Atomization energy at 298.15 K (kcal/mol): -1740.858058124
Atomization enthalpy at 298.15 K (kcal/mol): -1750.933342628
Atomization free energy at 298.15 K (kcal/mol): -1608.39969335