Molecule SMILES: CC1(C)C(O)C11CCO1
Rotational constants A, B, C (GHz): 2.17756, 1.46594, 1.21176
Dipole moment mu (Debye): 1.4334
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1170.4672
Zero-point vibrational energy (Hartree): 0.180024
Internal energy at 0 K (Hartree): -424.191085
Internal energy at 298.15 K (Hartree): -424.181161
Enthalpy at 298.15 K (Hartree): -424.180217
Free energy at 298.15 K (Hartree): -424.22543
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1964.8856737231
Atomization energy at 298.15 K (kcal/mol): -1977.322274594
Atomization enthalpy at 298.15 K (kcal/mol): -1989.1771746221
Atomization free energy at 298.15 K (kcal/mol): -1823.555586707