Molecule SMILES: OC1CCC2OC2C1O
Rotational constants A, B, C (GHz): 2.32183, 1.7827, 1.36383
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1007.1284
Zero-point vibrational energy (Hartree): 0.161352
Internal energy at 0 K (Hartree): -460.158646
Internal energy at 298.15 K (Hartree): -460.150884
Enthalpy at 298.15 K (Hartree): -460.14994
Free energy at 298.15 K (Hartree): -460.190536
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1808.1966764231
Atomization energy at 298.15 K (kcal/mol): -1820.212218755
Atomization enthalpy at 298.15 K (kcal/mol): -1830.881126773
Atomization free energy at 298.15 K (kcal/mol): -1678.440992912