Molecule SMILES: CC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 4.40567, 1.23571, 1.0882
Dipole moment mu (Debye): 3.3724
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1121.7722
Zero-point vibrational energy (Hartree): 0.152359
Internal energy at 0 K (Hartree): -384.943483
Internal energy at 298.15 K (Hartree): -384.934869
Enthalpy at 298.15 K (Hartree): -384.933924
Free energy at 298.15 K (Hartree): -384.977853
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1713.7038611671
Atomization energy at 298.15 K (kcal/mol): -1724.296213087
Atomization enthalpy at 298.15 K (kcal/mol): -1734.3721251
Atomization free energy at 298.15 K (kcal/mol): -1594.887542053