Molecule SMILES: CN(C)C(=O)NC1CC1
Rotational constants A, B, C (GHz): 3.70646, 0.91413, 0.77677
Dipole moment mu (Debye): 3.5356
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1530.8304
Zero-point vibrational energy (Hartree): 0.18166
Internal energy at 0 K (Hartree): -420.423165
Internal energy at 298.15 K (Hartree): -420.412733
Enthalpy at 298.15 K (Hartree): -420.411789
Free energy at 298.15 K (Hartree): -420.459567
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1949.642852604
Atomization energy at 298.15 K (kcal/mol): -1961.760051394
Atomization enthalpy at 298.15 K (kcal/mol): -1973.614951422
Atomization free energy at 298.15 K (kcal/mol): -1809.243361435