Molecule SMILES: CCCC1OC2CCC12
Rotational constants A, B, C (GHz): 3.62692, 0.89158, 0.84759
Dipole moment mu (Debye): 1.5278
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1519.108
Zero-point vibrational energy (Hartree): 0.206042
Internal energy at 0 K (Hartree): -388.266219
Internal energy at 298.15 K (Hartree): -388.25703
Enthalpy at 298.15 K (Hartree): -388.256085
Free energy at 298.15 K (Hartree): -388.300861
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -2148.366167778
Atomization energy at 298.15 K (kcal/mol): -2163.041720761
Atomization enthalpy at 298.15 K (kcal/mol): -2176.08198529
Atomization free energy at 298.15 K (kcal/mol): -1994.107512835