Molecule SMILES: CCOC1(CC)CC1O
Rotational constants A, B, C (GHz): 1.70533, 1.48119, 0.91604
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1393.7357
Zero-point vibrational energy (Hartree): 0.202823
Internal energy at 0 K (Hartree): -425.405676
Internal energy at 298.15 K (Hartree): -425.394921
Enthalpy at 298.15 K (Hartree): -425.393976
Free energy at 298.15 K (Hartree): -425.441521
Heat capacity at 298.15 K (cal/mol K): 39.609
Atomization energy at 0 K (kcal/mol): -2099.2008376281
Atomization energy at 298.15 K (kcal/mol): -2112.8930840081
Atomization enthalpy at 298.15 K (kcal/mol): -2125.933348537
Atomization free energy at 298.15 K (kcal/mol): -1945.4410523401