Molecule SMILES: CC(O)C(=O)CN1CC1
Rotational constants A, B, C (GHz): 2.87153, 0.98393, 0.87827
Dipole moment mu (Debye): 3.5418
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1407.9167
Zero-point vibrational energy (Hartree): 0.16857
Internal energy at 0 K (Hartree): -440.266704
Internal energy at 298.15 K (Hartree): -440.256875
Enthalpy at 298.15 K (Hartree): -440.255931
Free energy at 298.15 K (Hartree): -440.302302
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -1863.7331054501
Atomization energy at 298.15 K (kcal/mol): -1875.340139423
Atomization enthalpy at 298.15 K (kcal/mol): -1886.602043446
Atomization free energy at 298.15 K (kcal/mol): -1729.566661178