Molecule SMILES: CC(=O)CC1NCC1=O
Rotational constants A, B, C (GHz): 3.52709, 0.90695, 0.79135
Dipole moment mu (Debye): 1.2149
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1455.2395
Zero-point vibrational energy (Hartree): 0.144882
Internal energy at 0 K (Hartree): -439.099735
Internal energy at 298.15 K (Hartree): -439.090181
Enthalpy at 298.15 K (Hartree): -439.089237
Free energy at 298.15 K (Hartree): -439.135844
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -1759.3011751431
Atomization energy at 298.15 K (kcal/mol): -1769.303668603
Atomization enthalpy at 298.15 K (kcal/mol): -1779.379580616
Atomization free energy at 298.15 K (kcal/mol): -1638.8263497421