Molecule SMILES: OCC1C2C3CC2C13O
Rotational constants A, B, C (GHz): 3.28358, 1.39225, 1.17186
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1090.0956
Zero-point vibrational energy (Hartree): 0.159535
Internal energy at 0 K (Hartree): -422.943899
Internal energy at 298.15 K (Hartree): -422.935985
Enthalpy at 298.15 K (Hartree): -422.935041
Free energy at 298.15 K (Hartree): -422.9761
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1810.1168539631
Atomization energy at 298.15 K (kcal/mol): -1822.0376424361
Atomization enthalpy at 298.15 K (kcal/mol): -1832.706550454
Atomization free energy at 298.15 K (kcal/mol): -1680.8123494231