Molecule SMILES: OCC(O)CCNC=O
Rotational constants A, B, C (GHz): 2.61095, 0.74657, 0.62139
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1772.1404
Zero-point vibrational energy (Hartree): 0.169098
Internal energy at 0 K (Hartree): -477.436646
Internal energy at 298.15 K (Hartree): -477.425802
Enthalpy at 298.15 K (Hartree): -477.424858
Free energy at 298.15 K (Hartree): -477.474741
Heat capacity at 298.15 K (cal/mol K): 37.5
Atomization energy at 0 K (kcal/mol): -1833.6973871651
Atomization energy at 298.15 K (kcal/mol): -1844.666871994
Atomization enthalpy at 298.15 K (kcal/mol): -1855.928776017
Atomization free energy at 298.15 K (kcal/mol): -1700.841809194