Molecule SMILES: COC1CCC2OC12
Rotational constants A, B, C (GHz): 4.34544, 1.5711, 1.30604
Dipole moment mu (Debye): 2.696
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 972.0853
Zero-point vibrational energy (Hartree): 0.154314
Internal energy at 0 K (Hartree): -384.92135
Internal energy at 298.15 K (Hartree): -384.913846
Enthalpy at 298.15 K (Hartree): -384.912902
Free energy at 298.15 K (Hartree): -384.953269
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1699.8152044701
Atomization energy at 298.15 K (kcal/mol): -1711.10409138
Atomization enthalpy at 298.15 K (kcal/mol): -1721.180630902
Atomization free energy at 298.15 K (kcal/mol): -1579.4608607971