Molecule SMILES: COC1(C)CC2(C)OC12
Rotational constants A, B, C (GHz): 3.25105, 1.16575, 1.07938
Dipole moment mu (Debye): 2.7106
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1248.1593
Zero-point vibrational energy (Hartree): 0.179225
Internal energy at 0 K (Hartree): -424.186657
Internal energy at 298.15 K (Hartree): -424.176968
Enthalpy at 298.15 K (Hartree): -424.176023
Free energy at 298.15 K (Hartree): -424.220656
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1962.1070638711
Atomization energy at 298.15 K (kcal/mol): -1974.6911293571
Atomization enthalpy at 298.15 K (kcal/mol): -1986.545401876
Atomization free energy at 298.15 K (kcal/mol): -1820.559858741