Molecule SMILES: CCC1OCC1(C)OC
Rotational constants A, B, C (GHz): 2.96247, 1.00355, 0.94241
Dipole moment mu (Debye): 1.95
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1426.5179
Zero-point vibrational energy (Hartree): 0.203131
Internal energy at 0 K (Hartree): -425.405433
Internal energy at 298.15 K (Hartree): -425.394877
Enthalpy at 298.15 K (Hartree): -425.393932
Free energy at 298.15 K (Hartree): -425.441069
Heat capacity at 298.15 K (cal/mol K): 38.374
Atomization energy at 0 K (kcal/mol): -2099.0483529411
Atomization energy at 298.15 K (kcal/mol): -2112.865473612
Atomization enthalpy at 298.15 K (kcal/mol): -2125.905738141
Atomization free energy at 298.15 K (kcal/mol): -1945.1574182721