Molecule SMILES: CC(CO)C1(O)CC1
Rotational constants A, B, C (GHz): 3.31075, 1.38581, 1.15645
Dipole moment mu (Debye): 0.4118
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1098.3362
Zero-point vibrational energy (Hartree): 0.175048
Internal energy at 0 K (Hartree): -386.1178
Internal energy at 298.15 K (Hartree): -386.108466
Enthalpy at 298.15 K (Hartree): -386.107522
Free energy at 298.15 K (Hartree): -386.151441
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1822.746727606
Atomization energy at 298.15 K (kcal/mol): -1834.664378534
Atomization enthalpy at 298.15 K (kcal/mol): -1845.9269100661
Atomization free energy at 298.15 K (kcal/mol): -1690.101992659