Molecule SMILES: CC(=O)CNCC=O
Rotational constants A, B, C (GHz): 5.64882, 0.83733, 0.79066
Dipole moment mu (Debye): 4.5203
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1426.79
Zero-point vibrational energy (Hartree): 0.138607
Internal energy at 0 K (Hartree): -401.012806
Internal energy at 298.15 K (Hartree): -401.003221
Enthalpy at 298.15 K (Hartree): -401.002276
Free energy at 298.15 K (Hartree): -401.048893
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1608.60049623
Atomization energy at 298.15 K (kcal/mol): -1617.694356658
Atomization enthalpy at 298.15 K (kcal/mol): -1627.177272666
Atomization free energy at 298.15 K (kcal/mol): -1497.238984036