Molecule SMILES: OC1COCCC(=O)C1
Rotational constants A, B, C (GHz): 2.10576, 1.55603, 0.98773
Dipole moment mu (Debye): 2.7157
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1195.9207
Zero-point vibrational energy (Hartree): 0.159382
Internal energy at 0 K (Hartree): -460.176937
Internal energy at 298.15 K (Hartree): -460.168249
Enthalpy at 298.15 K (Hartree): -460.167305
Free energy at 298.15 K (Hartree): -460.210962
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1819.6744435421
Atomization energy at 298.15 K (kcal/mol): -1831.10891254
Atomization enthalpy at 298.15 K (kcal/mol): -1841.777820558
Atomization free energy at 298.15 K (kcal/mol): -1691.258491746