Molecule SMILES: CN(C)c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 4.11184, 1.11034, 0.89168
Dipole moment mu (Debye): 6.7082
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1255.978
Zero-point vibrational energy (Hartree): 0.124072
Internal energy at 0 K (Hartree): -471.218994
Internal energy at 298.15 K (Hartree): -471.210145
Enthalpy at 298.15 K (Hartree): -471.209201
Free energy at 298.15 K (Hartree): -471.25315
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1536.928928286
Atomization energy at 298.15 K (kcal/mol): -1545.595455085
Atomization enthalpy at 298.15 K (kcal/mol): -1554.485375088
Atomization free energy at 298.15 K (kcal/mol): -1427.983325742