Molecule SMILES: CCCCCCO
Rotational constants A, B, C (GHz): 12.88146, 0.71947, 0.69907
Dipole moment mu (Debye): 1.3734
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1637.1265
Zero-point vibrational energy (Hartree): 0.193562
Internal energy at 0 K (Hartree): -312.126342
Internal energy at 298.15 K (Hartree): -312.116795
Enthalpy at 298.15 K (Hartree): -312.115851
Free energy at 298.15 K (Hartree): -312.160938
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1868.2881932811
Atomization energy at 298.15 K (kcal/mol): -1880.9607375361
Atomization enthalpy at 298.15 K (kcal/mol): -1892.816892582
Atomization free energy at 298.15 K (kcal/mol): -1732.254909734