Molecule SMILES: CC(CO)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.87577, 0.96801, 0.87731
Dipole moment mu (Debye): 2.1897
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1419.1863
Zero-point vibrational energy (Hartree): 0.168983
Internal energy at 0 K (Hartree): -440.27879
Internal energy at 298.15 K (Hartree): -440.268497
Enthalpy at 298.15 K (Hartree): -440.267553
Free energy at 298.15 K (Hartree): -440.315597
Heat capacity at 298.15 K (cal/mol K): 35.948
Atomization energy at 0 K (kcal/mol): -1871.3171792241
Atomization energy at 298.15 K (kcal/mol): -1882.633049021
Atomization enthalpy at 298.15 K (kcal/mol): -1893.8949530441
Atomization free energy at 298.15 K (kcal/mol): -1737.909393333