Molecule SMILES: COC1(C)CCCOC1
Rotational constants A, B, C (GHz): 2.28576, 1.43266, 1.27363
Dipole moment mu (Debye): 1.1216
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1172.0336
Zero-point vibrational energy (Hartree): 0.205957
Internal energy at 0 K (Hartree): -425.429786
Internal energy at 298.15 K (Hartree): -425.420425
Enthalpy at 298.15 K (Hartree): -425.419481
Free energy at 298.15 K (Hartree): -425.4633
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -2114.330079618
Atomization energy at 298.15 K (kcal/mol): -2128.8970735441
Atomization enthalpy at 298.15 K (kcal/mol): -2141.937965582
Atomization free energy at 298.15 K (kcal/mol): -1959.1075708511