Molecule SMILES: CC1C2OCC(C)OC12
Rotational constants A, B, C (GHz): 2.76489, 1.36661, 1.22155
Dipole moment mu (Debye): 0.8515
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1151.2511
Zero-point vibrational energy (Hartree): 0.182308
Internal energy at 0 K (Hartree): -424.205648
Internal energy at 298.15 K (Hartree): -424.196643
Enthalpy at 298.15 K (Hartree): -424.195699
Free energy at 298.15 K (Hartree): -424.239514
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1974.0240872901
Atomization energy at 298.15 K (kcal/mol): -1987.037368932
Atomization enthalpy at 298.15 K (kcal/mol): -1998.89226896
Atomization free energy at 298.15 K (kcal/mol): -1832.393423463