Molecule SMILES: CCCCCCCO
Rotational constants A, B, C (GHz): 11.36488, 0.48278, 0.47256
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 2365.6253
Zero-point vibrational energy (Hartree): 0.221952
Internal energy at 0 K (Hartree): -351.414823
Internal energy at 298.15 K (Hartree): -351.403926
Enthalpy at 298.15 K (Hartree): -351.402982
Free energy at 298.15 K (Hartree): -351.451614
Heat capacity at 298.15 K (cal/mol K): 37.867
Atomization energy at 0 K (kcal/mol): -2145.1219462481
Atomization energy at 298.15 K (kcal/mol): -2159.6136390941
Atomization enthalpy at 298.15 K (kcal/mol): -2173.248154646
Atomization free energy at 298.15 K (kcal/mol): -1987.9679647791