Molecule SMILES: CCC(O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.70461, 1.12384, 0.84331
Dipole moment mu (Debye): 3.6933
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1395.6314
Zero-point vibrational energy (Hartree): 0.169369
Internal energy at 0 K (Hartree): -440.284832
Internal energy at 298.15 K (Hartree): -440.274984
Enthalpy at 298.15 K (Hartree): -440.27404
Free energy at 298.15 K (Hartree): -440.320599
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1875.1085886021
Atomization energy at 298.15 K (kcal/mol): -1886.703699904
Atomization enthalpy at 298.15 K (kcal/mol): -1897.965603927
Atomization free energy at 298.15 K (kcal/mol): -1741.048193351