Molecule SMILES: C1OC11CCCCC=C1
Rotational constants A, B, C (GHz): 2.7932, 1.36587, 1.04375
Dipole moment mu (Debye): 2.1239
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1205.8437
Zero-point vibrational energy (Hartree): 0.184326
Internal energy at 0 K (Hartree): -387.086689
Internal energy at 298.15 K (Hartree): -387.078524
Enthalpy at 298.15 K (Hartree): -387.07758
Free energy at 298.15 K (Hartree): -387.119631
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -2036.052096922
Atomization energy at 298.15 K (kcal/mol): -2049.5931136331
Atomization enthalpy at 298.15 K (kcal/mol): -2061.448013661
Atomization free energy at 298.15 K (kcal/mol): -1894.0976384511