Molecule SMILES: COC12CC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.48293, 1.32666, 1.13479
Dipole moment mu (Debye): 2.5806
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1139.6748
Zero-point vibrational energy (Hartree): 0.157176
Internal energy at 0 K (Hartree): -422.926845
Internal energy at 298.15 K (Hartree): -422.91833
Enthalpy at 298.15 K (Hartree): -422.917386
Free energy at 298.15 K (Hartree): -422.95987
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1799.4153154771
Atomization energy at 298.15 K (kcal/mol): -1810.9589710411
Atomization enthalpy at 298.15 K (kcal/mol): -1821.627879059
Atomization free energy at 298.15 K (kcal/mol): -1670.6278783531