Molecule SMILES: CC(O)C1(O)CCC1
Rotational constants A, B, C (GHz): 3.01197, 1.60195, 1.5266
Dipole moment mu (Debye): 2.0981
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 975.1391
Zero-point vibrational energy (Hartree): 0.175797
Internal energy at 0 K (Hartree): -386.132938
Internal energy at 298.15 K (Hartree): -386.124136
Enthalpy at 298.15 K (Hartree): -386.123192
Free energy at 298.15 K (Hartree): -386.16567
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1832.2459588481
Atomization energy at 298.15 K (kcal/mol): -1844.497444564
Atomization enthalpy at 298.15 K (kcal/mol): -1855.759976096
Atomization free energy at 298.15 K (kcal/mol): -1699.03081822