Molecule SMILES: CC(O)C(=O)C1NC1C
Rotational constants A, B, C (GHz): 2.44927, 1.12995, 1.04636
Dipole moment mu (Debye): 3.8489
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1289.0797
Zero-point vibrational energy (Hartree): 0.168752
Internal energy at 0 K (Hartree): -440.279156
Internal energy at 298.15 K (Hartree): -440.269125
Enthalpy at 298.15 K (Hartree): -440.268181
Free energy at 298.15 K (Hartree): -440.314548
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -1871.5468475181
Atomization energy at 298.15 K (kcal/mol): -1883.027124673
Atomization enthalpy at 298.15 K (kcal/mol): -1894.289028696
Atomization free energy at 298.15 K (kcal/mol): -1737.251136392