Molecule SMILES: OCC1(O)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.45245, 1.66158, 1.21428
Dipole moment mu (Debye): 2.2623
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1063.3062
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -422.924321
Internal energy at 298.15 K (Hartree): -422.915813
Enthalpy at 298.15 K (Hartree): -422.914869
Free energy at 298.15 K (Hartree): -422.957185
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1797.8314827611
Atomization energy at 298.15 K (kcal/mol): -1809.379530888
Atomization enthalpy at 298.15 K (kcal/mol): -1820.048438906
Atomization free energy at 298.15 K (kcal/mol): -1668.943016688