Molecule SMILES: CC1CCOC(C)C1O
Rotational constants A, B, C (GHz): 2.34277, 1.46955, 1.08455
Dipole moment mu (Debye): 1.7074
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1228.3661
Zero-point vibrational energy (Hartree): 0.206335
Internal energy at 0 K (Hartree): -425.448006
Internal energy at 298.15 K (Hartree): -425.438663
Enthalpy at 298.15 K (Hartree): -425.437719
Free energy at 298.15 K (Hartree): -425.481315
Heat capacity at 298.15 K (cal/mol K): 36.71
Atomization energy at 0 K (kcal/mol): -2125.7632935981
Atomization energy at 298.15 K (kcal/mol): -2140.3415826861
Atomization enthalpy at 298.15 K (kcal/mol): -2153.3824747241
Atomization free energy at 298.15 K (kcal/mol): -1970.412145486