Molecule SMILES: CC(=O)C1(C)NCC1=O
Rotational constants A, B, C (GHz): 2.19794, 1.41969, 1.33697
Dipole moment mu (Debye): 4.0354
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1097.9037
Zero-point vibrational energy (Hartree): 0.144342
Internal energy at 0 K (Hartree): -439.099849
Internal energy at 298.15 K (Hartree): -439.090162
Enthalpy at 298.15 K (Hartree): -439.089218
Free energy at 298.15 K (Hartree): -439.135065
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -1759.3727111691
Atomization energy at 298.15 K (kcal/mol): -1769.2917459321
Atomization enthalpy at 298.15 K (kcal/mol): -1779.367657945
Atomization free energy at 298.15 K (kcal/mol): -1638.337520231