Molecule SMILES: C(CCNC=O)CC=O
Rotational constants A, B, C (GHz): 5.80451, 0.46515, 0.44981
Dipole moment mu (Debye): 3.229
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 2328.0267
Zero-point vibrational energy (Hartree): 0.168897
Internal energy at 0 K (Hartree): -440.323854
Internal energy at 298.15 K (Hartree): -440.313173
Enthalpy at 298.15 K (Hartree): -440.312229
Free energy at 298.15 K (Hartree): -440.362609
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -1899.5952448001
Atomization energy at 298.15 K (kcal/mol): -1910.667641105
Atomization enthalpy at 298.15 K (kcal/mol): -1921.929545128
Atomization free energy at 298.15 K (kcal/mol): -1767.4098464411