Molecule SMILES: CCC(O)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.42045, 1.05231, 0.98423
Dipole moment mu (Debye): 2.0289
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1405.9995
Zero-point vibrational energy (Hartree): 0.203058
Internal energy at 0 K (Hartree): -425.417973
Internal energy at 298.15 K (Hartree): -425.407193
Enthalpy at 298.15 K (Hartree): -425.406249
Free energy at 298.15 K (Hartree): -425.453484
Heat capacity at 298.15 K (cal/mol K): 40.384
Atomization energy at 0 K (kcal/mol): -2106.9173158011
Atomization energy at 298.15 K (kcal/mol): -2120.593874456
Atomization enthalpy at 298.15 K (kcal/mol): -2133.634766494
Atomization free energy at 298.15 K (kcal/mol): -1952.947942507