Molecule SMILES: COC1(C)CC2OCC12
Rotational constants A, B, C (GHz): 2.8089, 1.3429, 1.20764
Dipole moment mu (Debye): 2.2333
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1149.8937
Zero-point vibrational energy (Hartree): 0.181407
Internal energy at 0 K (Hartree): -424.181818
Internal energy at 298.15 K (Hartree): -424.172883
Enthalpy at 298.15 K (Hartree): -424.171939
Free energy at 298.15 K (Hartree): -424.215305
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1959.0705478201
Atomization energy at 298.15 K (kcal/mol): -1972.127755092
Atomization enthalpy at 298.15 K (kcal/mol): -1983.98265512
Atomization free energy at 298.15 K (kcal/mol): -1817.202058082