Molecule SMILES: O=CC1CCCCCO1
Rotational constants A, B, C (GHz): 2.81684, 1.18651, 0.8979
Dipole moment mu (Debye): 2.9851
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1318.2783
Zero-point vibrational energy (Hartree): 0.183002
Internal energy at 0 K (Hartree): -424.241184
Internal energy at 298.15 K (Hartree): -424.232298
Enthalpy at 298.15 K (Hartree): -424.231353
Free energy at 298.15 K (Hartree): -424.275217
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1996.323247114
Atomization energy at 298.15 K (kcal/mol): -2009.4112023271
Atomization enthalpy at 298.15 K (kcal/mol): -2021.265474846
Atomization free energy at 298.15 K (kcal/mol): -1854.7973772901