Molecule SMILES: CCC1C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.70521, 1.37022, 1.15007
Dipole moment mu (Debye): 2.3744
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1167.2509
Zero-point vibrational energy (Hartree): 0.183185
Internal energy at 0 K (Hartree): -424.191922
Internal energy at 298.15 K (Hartree): -424.183278
Enthalpy at 298.15 K (Hartree): -424.182334
Free energy at 298.15 K (Hartree): -424.225482
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -1965.410898756
Atomization energy at 298.15 K (kcal/mol): -1978.650711147
Atomization enthalpy at 298.15 K (kcal/mol): -1990.5056111751
Atomization free energy at 298.15 K (kcal/mol): -1823.588217175