Molecule SMILES: OC12CC(C1)OCCC2
Rotational constants A, B, C (GHz): 2.65978, 1.6242, 1.25165
Dipole moment mu (Debye): 1.9429
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1064.4374
Zero-point vibrational energy (Hartree): 0.184492
Internal energy at 0 K (Hartree): -424.218531
Internal energy at 298.15 K (Hartree): -424.21072
Enthalpy at 298.15 K (Hartree): -424.209776
Free energy at 298.15 K (Hartree): -424.250074
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1982.108285737
Atomization energy at 298.15 K (kcal/mol): -1995.8708131251
Atomization enthalpy at 298.15 K (kcal/mol): -2007.725713153
Atomization free energy at 298.15 K (kcal/mol): -1839.019918503