Molecule SMILES: OC1COC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.51071, 1.62854, 1.22849
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1061.3999
Zero-point vibrational energy (Hartree): 0.159645
Internal energy at 0 K (Hartree): -460.144252
Internal energy at 298.15 K (Hartree): -460.136071
Enthalpy at 298.15 K (Hartree): -460.135127
Free energy at 298.15 K (Hartree): -460.176982
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1799.1643118771
Atomization energy at 298.15 K (kcal/mol): -1810.916927938
Atomization enthalpy at 298.15 K (kcal/mol): -1821.585835956
Atomization free energy at 298.15 K (kcal/mol): -1669.935735926