Molecule SMILES: CCOC1CCC1CO
Rotational constants A, B, C (GHz): 2.76046, 0.89945, 0.73366
Dipole moment mu (Debye): 1.371
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1628.0479
Zero-point vibrational energy (Hartree): 0.204246
Internal energy at 0 K (Hartree): -425.405462
Internal energy at 298.15 K (Hartree): -425.394979
Enthalpy at 298.15 K (Hartree): -425.394035
Free energy at 298.15 K (Hartree): -425.441798
Heat capacity at 298.15 K (cal/mol K): 37.659
Atomization energy at 0 K (kcal/mol): -2099.0665507021
Atomization energy at 298.15 K (kcal/mol): -2112.9294795301
Atomization enthalpy at 298.15 K (kcal/mol): -2125.970371568
Atomization free energy at 298.15 K (kcal/mol): -1945.614872333