Molecule SMILES: CC1CC2COC1C2O
Rotational constants A, B, C (GHz): 2.2802, 1.74386, 1.44065
Dipole moment mu (Debye): 1.0026
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1033.3878
Zero-point vibrational energy (Hartree): 0.184756
Internal energy at 0 K (Hartree): -424.237277
Internal energy at 298.15 K (Hartree): -424.229232
Enthalpy at 298.15 K (Hartree): -424.228287
Free energy at 298.15 K (Hartree): -424.269326
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1993.8715694511
Atomization energy at 298.15 K (kcal/mol): -2007.4872597331
Atomization enthalpy at 298.15 K (kcal/mol): -2019.3415322521
Atomization free energy at 298.15 K (kcal/mol): -1851.100721771