Molecule SMILES: OC1CC11CCCC1O
Rotational constants A, B, C (GHz): 2.26675, 1.46439, 1.11215
Dipole moment mu (Debye): 0.9329
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1180.9529
Zero-point vibrational energy (Hartree): 0.183035
Internal energy at 0 K (Hartree): -424.21949
Internal energy at 298.15 K (Hartree): -424.210544
Enthalpy at 298.15 K (Hartree): -424.2096
Free energy at 298.15 K (Hartree): -424.253265
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1982.7100668681
Atomization energy at 298.15 K (kcal/mol): -1995.7603715411
Atomization enthalpy at 298.15 K (kcal/mol): -2007.615271569
Atomization free energy at 298.15 K (kcal/mol): -1841.022299722