Molecule SMILES: CCC(O)CC1CCO1
Rotational constants A, B, C (GHz): 4.05105, 0.71113, 0.70251
Dipole moment mu (Debye): 2.686
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1757.7064
Zero-point vibrational energy (Hartree): 0.204223
Internal energy at 0 K (Hartree): -425.412256
Internal energy at 298.15 K (Hartree): -425.401796
Enthalpy at 298.15 K (Hartree): -425.400852
Free energy at 298.15 K (Hartree): -425.448853
Heat capacity at 298.15 K (cal/mol K): 37.524
Atomization energy at 0 K (kcal/mol): -2103.3298468481
Atomization energy at 298.15 K (kcal/mol): -2117.207208383
Atomization enthalpy at 298.15 K (kcal/mol): -2130.248100421
Atomization free energy at 298.15 K (kcal/mol): -1950.041948328