Molecule SMILES: CCC(=O)NC(=O)C
Rotational constants A, B, C (GHz): 5.2759, 1.05747, 0.89554
Dipole moment mu (Debye): 5.704
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1290.6015
Zero-point vibrational energy (Hartree): 0.13953
Internal energy at 0 K (Hartree): -401.068565
Internal energy at 298.15 K (Hartree): -401.058976
Enthalpy at 298.15 K (Hartree): -401.058032
Free energy at 298.15 K (Hartree): -401.104357
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1643.589770561
Atomization energy at 298.15 K (kcal/mol): -1652.681120953
Atomization enthalpy at 298.15 K (kcal/mol): -1662.1646644701
Atomization free energy at 298.15 K (kcal/mol): -1532.043143212