Molecule SMILES: COC12COC1CCC2
Rotational constants A, B, C (GHz): 2.66628, 1.48053, 1.22011
Dipole moment mu (Debye): 2.0607
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1123.0174
Zero-point vibrational energy (Hartree): 0.183255
Internal energy at 0 K (Hartree): -424.215036
Internal energy at 298.15 K (Hartree): -424.20656
Enthalpy at 298.15 K (Hartree): -424.205616
Free energy at 298.15 K (Hartree): -424.248011
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1979.9151417821
Atomization energy at 298.15 K (kcal/mol): -1993.260375685
Atomization enthalpy at 298.15 K (kcal/mol): -2005.115275713
Atomization free energy at 298.15 K (kcal/mol): -1837.7253674361