Molecule SMILES: CC1OCC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.31717, 1.6352, 1.23401
Dipole moment mu (Debye): 1.4625
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1106.7207
Zero-point vibrational energy (Hartree): 0.182013
Internal energy at 0 K (Hartree): -424.214947
Internal energy at 298.15 K (Hartree): -424.205671
Enthalpy at 298.15 K (Hartree): -424.204727
Free energy at 298.15 K (Hartree): -424.249879
Heat capacity at 298.15 K (cal/mol K): 34.913
Atomization energy at 0 K (kcal/mol): -1979.8592934811
Atomization energy at 298.15 K (kcal/mol): -1992.7025201841
Atomization enthalpy at 298.15 K (kcal/mol): -2004.557420212
Atomization free energy at 298.15 K (kcal/mol): -1838.8975542481