Molecule SMILES: OCCC(CO)C1CC1
Rotational constants A, B, C (GHz): 2.21363, 0.91276, 0.6841
Dipole moment mu (Debye): 0.5367
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1674.4068
Zero-point vibrational energy (Hartree): 0.20452
Internal energy at 0 K (Hartree): -425.400302
Internal energy at 298.15 K (Hartree): -425.389594
Enthalpy at 298.15 K (Hartree): -425.38865
Free energy at 298.15 K (Hartree): -425.436743
Heat capacity at 298.15 K (cal/mol K): 38.812
Atomization energy at 0 K (kcal/mol): -2095.8286042621
Atomization energy at 298.15 K (kcal/mol): -2109.550343565
Atomization enthalpy at 298.15 K (kcal/mol): -2122.591235603
Atomization free energy at 298.15 K (kcal/mol): -1942.442814338