Molecule SMILES: CCN(CC=O)C(=O)C
Rotational constants A, B, C (GHz): 2.05056, 1.15179, 0.8268
Dipole moment mu (Debye): 4.0567
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1433.3443
Zero-point vibrational energy (Hartree): 0.167556
Internal energy at 0 K (Hartree): -440.325862
Internal energy at 298.15 K (Hartree): -440.315166
Enthalpy at 298.15 K (Hartree): -440.314222
Free energy at 298.15 K (Hartree): -440.363048
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -1900.855282872
Atomization energy at 298.15 K (kcal/mol): -1911.918266542
Atomization enthalpy at 298.15 K (kcal/mol): -1923.180170565
Atomization free energy at 298.15 K (kcal/mol): -1767.685322892