Molecule SMILES: CC(O)(CO)C1CCO1
Rotational constants A, B, C (GHz): 3.08429, 1.12208, 1.00545
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1270.2473
Zero-point vibrational energy (Hartree): 0.181458
Internal energy at 0 K (Hartree): -461.344313
Internal energy at 298.15 K (Hartree): -461.334722
Enthalpy at 298.15 K (Hartree): -461.333778
Free energy at 298.15 K (Hartree): -461.378532
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1924.3617700121
Atomization energy at 298.15 K (kcal/mol): -1937.006703871
Atomization enthalpy at 298.15 K (kcal/mol): -1948.861603899
Atomization free energy at 298.15 K (kcal/mol): -1782.69659319