Molecule SMILES: CCC(=O)NCC=O
Rotational constants A, B, C (GHz): 7.28328, 0.8078, 0.76895
Dipole moment mu (Debye): 3.5366
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1461.8554
Zero-point vibrational energy (Hartree): 0.139646
Internal energy at 0 K (Hartree): -401.044582
Internal energy at 298.15 K (Hartree): -401.035094
Enthalpy at 298.15 K (Hartree): -401.03415
Free energy at 298.15 K (Hartree): -401.080664
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1628.540222214
Atomization energy at 298.15 K (kcal/mol): -1637.694951015
Atomization enthalpy at 298.15 K (kcal/mol): -1647.178494532
Atomization free energy at 298.15 K (kcal/mol): -1517.175572475