Molecule SMILES: CCCNC(=O)CC=O
Rotational constants A, B, C (GHz): 3.59042, 0.63315, 0.6046
Dipole moment mu (Debye): 3.724
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1918.0476
Zero-point vibrational energy (Hartree): 0.168411
Internal energy at 0 K (Hartree): -440.334331
Internal energy at 298.15 K (Hartree): -440.323576
Enthalpy at 298.15 K (Hartree): -440.322632
Free energy at 298.15 K (Hartree): -440.373054
Heat capacity at 298.15 K (cal/mol K): 36.488
Atomization energy at 0 K (kcal/mol): -1906.1696565931
Atomization energy at 298.15 K (kcal/mol): -1917.195617232
Atomization enthalpy at 298.15 K (kcal/mol): -1928.457521255
Atomization free energy at 298.15 K (kcal/mol): -1773.964177946