Molecule SMILES: CC1OC1C1(C)COC1
Rotational constants A, B, C (GHz): 2.71564, 1.20775, 1.14811
Dipole moment mu (Debye): 3.0168
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1209.1823
Zero-point vibrational energy (Hartree): 0.1809
Internal energy at 0 K (Hartree): -424.18615
Internal energy at 298.15 K (Hartree): -424.176735
Enthalpy at 298.15 K (Hartree): -424.17579
Free energy at 298.15 K (Hartree): -424.220415
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1961.7889168081
Atomization energy at 298.15 K (kcal/mol): -1974.54491976
Atomization enthalpy at 298.15 K (kcal/mol): -1986.399192279
Atomization free energy at 298.15 K (kcal/mol): -1820.4086290721