Molecule SMILES: CC1(O)COC1C1CC1
Rotational constants A, B, C (GHz): 2.62584, 1.21086, 1.04041
Dipole moment mu (Debye): 2.3135
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1264.3838
Zero-point vibrational energy (Hartree): 0.180904
Internal energy at 0 K (Hartree): -424.194127
Internal energy at 298.15 K (Hartree): -424.184683
Enthalpy at 298.15 K (Hartree): -424.183738
Free energy at 298.15 K (Hartree): -424.228542
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -1966.794556101
Atomization energy at 298.15 K (kcal/mol): -1979.5323612921
Atomization enthalpy at 298.15 K (kcal/mol): -1991.386633811
Atomization free energy at 298.15 K (kcal/mol): -1825.508394715