Molecule SMILES: COC1(C)CCC2OC12
Rotational constants A, B, C (GHz): 2.82297, 1.33671, 1.25664
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1135.6666
Zero-point vibrational energy (Hartree): 0.181712
Internal energy at 0 K (Hartree): -424.212267
Internal energy at 298.15 K (Hartree): -424.203303
Enthalpy at 298.15 K (Hartree): -424.202359
Free energy at 298.15 K (Hartree): -424.245611
Heat capacity at 298.15 K (cal/mol K): 34.37
Atomization energy at 0 K (kcal/mol): -1978.1775693611
Atomization energy at 298.15 K (kcal/mol): -1991.2165788721
Atomization enthalpy at 298.15 K (kcal/mol): -2003.0714789
Atomization free energy at 298.15 K (kcal/mol): -1836.219345836