Molecule SMILES: CC1CCOCC1(C)O
Rotational constants A, B, C (GHz): 2.10725, 1.61031, 1.17837
Dipole moment mu (Debye): 0.5154
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1171.5296
Zero-point vibrational energy (Hartree): 0.2058
Internal energy at 0 K (Hartree): -425.443028
Internal energy at 298.15 K (Hartree): -425.433589
Enthalpy at 298.15 K (Hartree): -425.432645
Free energy at 298.15 K (Hartree): -425.476218
Heat capacity at 298.15 K (cal/mol K): 37.394
Atomization energy at 0 K (kcal/mol): -2122.6395537961
Atomization energy at 298.15 K (kcal/mol): -2137.15760202
Atomization enthalpy at 298.15 K (kcal/mol): -2150.198494058
Atomization free energy at 298.15 K (kcal/mol): -1967.213732113