Molecule SMILES: CC1OCCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.70841, 1.45572, 1.09416
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1178.5047
Zero-point vibrational energy (Hartree): 0.182879
Internal energy at 0 K (Hartree): -424.22743
Internal energy at 298.15 K (Hartree): -424.21903
Enthalpy at 298.15 K (Hartree): -424.218085
Free energy at 298.15 K (Hartree): -424.260015
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1987.6924883281
Atomization energy at 298.15 K (kcal/mol): -2001.085412915
Atomization enthalpy at 298.15 K (kcal/mol): -2012.939685434
Atomization free energy at 298.15 K (kcal/mol): -1845.257985472