Molecule SMILES: CC(O)CC(C)C1CO1
Rotational constants A, B, C (GHz): 2.68862, 0.90117, 0.83495
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1541.0821
Zero-point vibrational energy (Hartree): 0.203401
Internal energy at 0 K (Hartree): -425.407446
Internal energy at 298.15 K (Hartree): -425.396767
Enthalpy at 298.15 K (Hartree): -425.395823
Free energy at 298.15 K (Hartree): -425.444151
Heat capacity at 298.15 K (cal/mol K): 38.996
Atomization energy at 0 K (kcal/mol): -2100.3115285581
Atomization energy at 298.15 K (kcal/mol): -2114.0514656221
Atomization enthalpy at 298.15 K (kcal/mol): -2127.09235766
Atomization free energy at 298.15 K (kcal/mol): -1947.09140101