Molecule SMILES: COC1CC2(CC12)OC
Rotational constants A, B, C (GHz): 4.33808, 0.92212, 0.85789
Dipole moment mu (Debye): 1.3141
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1434.1483
Zero-point vibrational energy (Hartree): 0.180721
Internal energy at 0 K (Hartree): -424.172538
Internal energy at 298.15 K (Hartree): -424.162997
Enthalpy at 298.15 K (Hartree): -424.162053
Free energy at 298.15 K (Hartree): -424.20714
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1953.2472643
Atomization energy at 298.15 K (kcal/mol): -1965.9242011181
Atomization enthalpy at 298.15 K (kcal/mol): -1977.779101146
Atomization free energy at 298.15 K (kcal/mol): -1812.0784470971