Molecule SMILES: C1C2C1C1OCC3C2C13
Rotational constants A, B, C (GHz): 2.78205, 2.06782, 1.73545
Dipole moment mu (Debye): 1.5937
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 874.7344
Zero-point vibrational energy (Hartree): 0.163195
Internal energy at 0 K (Hartree): -385.859233
Internal energy at 298.15 K (Hartree): -385.852995
Enthalpy at 298.15 K (Hartree): -385.852051
Free energy at 298.15 K (Hartree): -385.889479
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1893.6640297321
Atomization energy at 298.15 K (kcal/mol): -1906.6371507981
Atomization enthalpy at 298.15 K (kcal/mol): -1917.306058816
Atomization free energy at 298.15 K (kcal/mol): -1763.388768769