Molecule SMILES: CC1COC(C)C(O)C1
Rotational constants A, B, C (GHz): 2.31784, 1.33893, 1.01924
Dipole moment mu (Debye): 0.3059
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1283.4923
Zero-point vibrational energy (Hartree): 0.206017
Internal energy at 0 K (Hartree): -425.441213
Internal energy at 298.15 K (Hartree): -425.431643
Enthalpy at 298.15 K (Hartree): -425.430699
Free energy at 298.15 K (Hartree): -425.474878
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -2121.5006249611
Atomization energy at 298.15 K (kcal/mol): -2135.936469506
Atomization enthalpy at 298.15 K (kcal/mol): -2148.977361544
Atomization free energy at 298.15 K (kcal/mol): -1966.372870053