Molecule SMILES: CCCC12CCCC1O2
Rotational constants A, B, C (GHz): 4.10092, 0.8972, 0.82613
Dipole moment mu (Debye): 1.6803
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1521.1734
Zero-point vibrational energy (Hartree): 0.206353
Internal energy at 0 K (Hartree): -388.304617
Internal energy at 298.15 K (Hartree): -388.295391
Enthalpy at 298.15 K (Hartree): -388.294447
Free energy at 298.15 K (Hartree): -388.338898
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -2172.4612583601
Atomization energy at 298.15 K (kcal/mol): -2187.1135935101
Atomization enthalpy at 298.15 K (kcal/mol): -2200.154485548
Atomization free energy at 298.15 K (kcal/mol): -2017.976072668