Molecule SMILES: COC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.24224, 1.26345, 1.22007
Dipole moment mu (Debye): 2.0205
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1082.5634
Zero-point vibrational energy (Hartree): 0.16082
Internal energy at 0 K (Hartree): -422.969857
Internal energy at 298.15 K (Hartree): -422.962584
Enthalpy at 298.15 K (Hartree): -422.96164
Free energy at 298.15 K (Hartree): -423.001727
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1826.4057325851
Atomization energy at 298.15 K (kcal/mol): -1838.7287543271
Atomization enthalpy at 298.15 K (kcal/mol): -1849.397662345
Atomization free energy at 298.15 K (kcal/mol): -1696.893522566