Molecule SMILES: CC(C)C1OCC(C)O1
Rotational constants A, B, C (GHz): 3.18069, 1.05997, 0.84956
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1455.7448
Zero-point vibrational energy (Hartree): 0.20443
Internal energy at 0 K (Hartree): -425.447695
Internal energy at 298.15 K (Hartree): -425.437529
Enthalpy at 298.15 K (Hartree): -425.436585
Free energy at 298.15 K (Hartree): -425.48319
Heat capacity at 298.15 K (cal/mol K): 37.204
Atomization energy at 0 K (kcal/mol): -2125.5681382991
Atomization energy at 298.15 K (kcal/mol): -2139.62998748
Atomization enthalpy at 298.15 K (kcal/mol): -2152.670879518
Atomization free energy at 298.15 K (kcal/mol): -1971.588724861