Molecule SMILES: COC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.63939, 1.48874, 1.21872
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1121.9395
Zero-point vibrational energy (Hartree): 0.183114
Internal energy at 0 K (Hartree): -424.212065
Internal energy at 298.15 K (Hartree): -424.203574
Enthalpy at 298.15 K (Hartree): -424.20263
Free energy at 298.15 K (Hartree): -424.245163
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1978.0508125431
Atomization energy at 298.15 K (kcal/mol): -1991.3866338111
Atomization enthalpy at 298.15 K (kcal/mol): -2003.241533839
Atomization free energy at 298.15 K (kcal/mol): -1835.938221804