Molecule SMILES: C1OCC1C1C2CC1O2
Rotational constants A, B, C (GHz): 4.52249, 0.95377, 0.92545
Dipole moment mu (Debye): 1.8893
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1304.2097
Zero-point vibrational energy (Hartree): 0.159886
Internal energy at 0 K (Hartree): -422.920235
Internal energy at 298.15 K (Hartree): -422.912525
Enthalpy at 298.15 K (Hartree): -422.911581
Free energy at 298.15 K (Hartree): -422.95379
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1795.2674809871
Atomization energy at 298.15 K (kcal/mol): -1807.3162812961
Atomization enthalpy at 298.15 K (kcal/mol): -1817.985189314
Atomization free energy at 298.15 K (kcal/mol): -1666.8126236331