Molecule SMILES: CCCC(=O)C1NC1C
Rotational constants A, B, C (GHz): 3.92802, 0.72955, 0.69983
Dipole moment mu (Debye): 3.6279
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1756.0905
Zero-point vibrational energy (Hartree): 0.192185
Internal energy at 0 K (Hartree): -404.350796
Internal energy at 298.15 K (Hartree): -404.340321
Enthalpy at 298.15 K (Hartree): -404.339377
Free energy at 298.15 K (Hartree): -404.387385
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -2052.8348251271
Atomization energy at 298.15 K (kcal/mol): -2065.8142212831
Atomization enthalpy at 298.15 K (kcal/mol): -2078.262117316
Atomization free energy at 298.15 K (kcal/mol): -1906.175304174