Molecule SMILES: COC1C2CCC1C2O
Rotational constants A, B, C (GHz): 2.49363, 1.43092, 1.16751
Dipole moment mu (Debye): 1.9129
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1158.6421
Zero-point vibrational energy (Hartree): 0.183533
Internal energy at 0 K (Hartree): -424.202362
Internal energy at 298.15 K (Hartree): -424.193778
Enthalpy at 298.15 K (Hartree): -424.192834
Free energy at 298.15 K (Hartree): -424.235479
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1971.9620927161
Atomization energy at 298.15 K (kcal/mol): -1985.239555647
Atomization enthalpy at 298.15 K (kcal/mol): -1997.094455675
Atomization free energy at 298.15 K (kcal/mol): -1829.861424648