Molecule SMILES: CCOC1(C)CC1OC
Rotational constants A, B, C (GHz): 2.02783, 1.19159, 0.93329
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1428.3027
Zero-point vibrational energy (Hartree): 0.201972
Internal energy at 0 K (Hartree): -425.395398
Internal energy at 298.15 K (Hartree): -425.384403
Enthalpy at 298.15 K (Hartree): -425.383458
Free energy at 298.15 K (Hartree): -425.431861
Heat capacity at 298.15 K (cal/mol K): 39.431
Atomization energy at 0 K (kcal/mol): -2092.7513001261
Atomization energy at 298.15 K (kcal/mol): -2106.2929443461
Atomization enthalpy at 298.15 K (kcal/mol): -2119.333208875
Atomization free energy at 298.15 K (kcal/mol): -1939.3793154001