Molecule SMILES: CCC(=O)CC1NC1C
Rotational constants A, B, C (GHz): 4.24042, 0.7068, 0.65381
Dipole moment mu (Debye): 1.9091
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1812.1364
Zero-point vibrational energy (Hartree): 0.191856
Internal energy at 0 K (Hartree): -404.352882
Internal energy at 298.15 K (Hartree): -404.342222
Enthalpy at 298.15 K (Hartree): -404.341277
Free energy at 298.15 K (Hartree): -404.390177
Heat capacity at 298.15 K (cal/mol K): 37.684
Atomization energy at 0 K (kcal/mol): -2054.1438089011
Atomization energy at 298.15 K (kcal/mol): -2067.007115892
Atomization enthalpy at 298.15 K (kcal/mol): -2079.454384416
Atomization free energy at 298.15 K (kcal/mol): -1907.927309302