Molecule SMILES: COC1CC11OCC1C
Rotational constants A, B, C (GHz): 2.40225, 1.22998, 1.20478
Dipole moment mu (Debye): 2.5616
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1218.5591
Zero-point vibrational energy (Hartree): 0.180197
Internal energy at 0 K (Hartree): -424.175828
Internal energy at 298.15 K (Hartree): -424.166144
Enthalpy at 298.15 K (Hartree): -424.1652
Free energy at 298.15 K (Hartree): -424.210684
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1955.3117689101
Atomization energy at 298.15 K (kcal/mol): -1967.898971941
Atomization enthalpy at 298.15 K (kcal/mol): -1979.7538719691
Atomization free energy at 298.15 K (kcal/mol): -1814.3023389931