Molecule SMILES: CC1C2C1C1(O)COC21
Rotational constants A, B, C (GHz): 2.9342, 1.41965, 1.20741
Dipole moment mu (Debye): 0.6591
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1101.9601
Zero-point vibrational energy (Hartree): 0.158444
Internal energy at 0 K (Hartree): -422.961227
Internal energy at 298.15 K (Hartree): -422.953175
Enthalpy at 298.15 K (Hartree): -422.952231
Free energy at 298.15 K (Hartree): -422.993253
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1820.9903299151
Atomization energy at 298.15 K (kcal/mol): -1832.8245221461
Atomization enthalpy at 298.15 K (kcal/mol): -1843.493430164
Atomization free energy at 298.15 K (kcal/mol): -1691.5760113