Molecule SMILES: CC1COCOC1(C)C
Rotational constants A, B, C (GHz): 2.07353, 1.67235, 1.20586
Dipole moment mu (Debye): 1.9068
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1162.1018
Zero-point vibrational energy (Hartree): 0.205371
Internal energy at 0 K (Hartree): -425.441201
Internal energy at 298.15 K (Hartree): -425.431737
Enthalpy at 298.15 K (Hartree): -425.430793
Free energy at 298.15 K (Hartree): -425.474508
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -2121.493094853
Atomization energy at 298.15 K (kcal/mol): -2135.995455352
Atomization enthalpy at 298.15 K (kcal/mol): -2149.03634739
Atomization free energy at 298.15 K (kcal/mol): -1966.140691723