Molecule SMILES: COC1CC(O)C1C
Rotational constants A, B, C (GHz): 2.72943, 1.73075, 1.47805
Dipole moment mu (Debye): 2.4259
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 988.2571
Zero-point vibrational energy (Hartree): 0.175979
Internal energy at 0 K (Hartree): -386.119416
Internal energy at 298.15 K (Hartree): -386.110545
Enthalpy at 298.15 K (Hartree): -386.109601
Free energy at 298.15 K (Hartree): -386.152519
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1823.7607821501
Atomization energy at 298.15 K (kcal/mol): -1835.9689697451
Atomization enthalpy at 298.15 K (kcal/mol): -1847.231501277
Atomization free energy at 298.15 K (kcal/mol): -1690.7784473611