Molecule SMILES: COC1C2CCOC12
Rotational constants A, B, C (GHz): 3.41713, 1.87112, 1.73324
Dipole moment mu (Debye): 0.7713
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 859.3141
Zero-point vibrational energy (Hartree): 0.154709
Internal energy at 0 K (Hartree): -384.909368
Internal energy at 298.15 K (Hartree): -384.901813
Enthalpy at 298.15 K (Hartree): -384.900869
Free energy at 298.15 K (Hartree): -384.941335
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1692.296391632
Atomization energy at 298.15 K (kcal/mol): -1703.553275583
Atomization enthalpy at 298.15 K (kcal/mol): -1713.629815105
Atomization free energy at 298.15 K (kcal/mol): -1571.9721683911