Molecule SMILES: COC1CC(CCO)C1
Rotational constants A, B, C (GHz): 5.60197, 0.58688, 0.57034
Dipole moment mu (Debye): 1.5636
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 2001.4349
Zero-point vibrational energy (Hartree): 0.204206
Internal energy at 0 K (Hartree): -425.401657
Internal energy at 298.15 K (Hartree): -425.391158
Enthalpy at 298.15 K (Hartree): -425.390213
Free energy at 298.15 K (Hartree): -425.438111
Heat capacity at 298.15 K (cal/mol K): 37.618
Atomization energy at 0 K (kcal/mol): -2096.6788789571
Atomization energy at 298.15 K (kcal/mol): -2110.5317676411
Atomization enthalpy at 298.15 K (kcal/mol): -2123.57203217
Atomization free energy at 298.15 K (kcal/mol): -1943.30124665