Molecule SMILES: COC1OC2CC1C2C
Rotational constants A, B, C (GHz): 3.26281, 1.22688, 1.10487
Dipole moment mu (Debye): 0.8254
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0985
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1216.05
Zero-point vibrational energy (Hartree): 0.183071
Internal energy at 0 K (Hartree): -424.201878
Internal energy at 298.15 K (Hartree): -424.193346
Enthalpy at 298.15 K (Hartree): -424.192402
Free energy at 298.15 K (Hartree): -424.23488
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1971.6583783601
Atomization energy at 298.15 K (kcal/mol): -1984.9684717591
Atomization enthalpy at 298.15 K (kcal/mol): -1996.823371787
Atomization free energy at 298.15 K (kcal/mol): -1829.485546757