Molecule SMILES: CC1OCC11C(O)C1O
Rotational constants A, B, C (GHz): 2.36778, 1.39357, 1.20672
Dipole moment mu (Debye): 2.9722
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1126.6191
Zero-point vibrational energy (Hartree): 0.157281
Internal energy at 0 K (Hartree): -460.110504
Internal energy at 298.15 K (Hartree): -460.101237
Enthalpy at 298.15 K (Hartree): -460.100292
Free energy at 298.15 K (Hartree): -460.144526
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1777.9871381451
Atomization energy at 298.15 K (kcal/mol): -1789.0582794321
Atomization enthalpy at 298.15 K (kcal/mol): -1799.7265599411
Atomization free energy at 298.15 K (kcal/mol): -1649.569303822