Molecule SMILES: CC(=O)NC1CCC1=O
Rotational constants A, B, C (GHz): 3.31553, 0.93627, 0.82226
Dipole moment mu (Debye): 2.6083
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1434.2289
Zero-point vibrational energy (Hartree): 0.145813
Internal energy at 0 K (Hartree): -439.130176
Internal energy at 298.15 K (Hartree): -439.120625
Enthalpy at 298.15 K (Hartree): -439.119681
Free energy at 298.15 K (Hartree): -439.166365
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1778.4031766121
Atomization energy at 298.15 K (kcal/mol): -1788.407552599
Atomization enthalpy at 298.15 K (kcal/mol): -1798.483464612
Atomization free energy at 298.15 K (kcal/mol): -1657.978551931