Molecule SMILES: C1CC(C1)OC2COC2
Rotational constants A, B, C (GHz): 4.81966, 0.82694, 0.74507
Dipole moment mu (Debye): 2.2134
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1551.0275
Zero-point vibrational energy (Hartree): 0.182435
Internal energy at 0 K (Hartree): -424.18095
Internal energy at 298.15 K (Hartree): -424.172093
Enthalpy at 298.15 K (Hartree): -424.171149
Free energy at 298.15 K (Hartree): -424.216071
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1958.5258700081
Atomization energy at 298.15 K (kcal/mol): -1971.6320229821
Atomization enthalpy at 298.15 K (kcal/mol): -1983.4869230101
Atomization free energy at 298.15 K (kcal/mol): -1817.682729976