Molecule SMILES: COC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.49588, 1.3939, 1.35221
Dipole moment mu (Debye): 0.778
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1035.5104
Zero-point vibrational energy (Hartree): 0.161336
Internal energy at 0 K (Hartree): -423.008595
Internal energy at 298.15 K (Hartree): -423.001318
Enthalpy at 298.15 K (Hartree): -423.000374
Free energy at 298.15 K (Hartree): -423.040445
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1850.7141762271
Atomization energy at 298.15 K (kcal/mol): -1863.0346879331
Atomization enthalpy at 298.15 K (kcal/mol): -1873.703595951
Atomization free energy at 298.15 K (kcal/mol): -1721.1894160281