Molecule SMILES: CC1(O)CC1OC1CC1
Rotational constants A, B, C (GHz): 3.10701, 1.00863, 0.92807
Dipole moment mu (Debye): 0.791
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1372.2576
Zero-point vibrational energy (Hartree): 0.179615
Internal energy at 0 K (Hartree): -424.181129
Internal energy at 298.15 K (Hartree): -424.171418
Enthalpy at 298.15 K (Hartree): -424.170474
Free energy at 298.15 K (Hartree): -424.216002
Heat capacity at 298.15 K (cal/mol K): 36.802
Atomization energy at 0 K (kcal/mol): -1958.6381941191
Atomization energy at 298.15 K (kcal/mol): -1971.208454407
Atomization enthalpy at 298.15 K (kcal/mol): -1983.063354435
Atomization free energy at 298.15 K (kcal/mol): -1817.6394318551