Molecule SMILES: CC1OC11CCCCC1
Rotational constants A, B, C (GHz): 3.24931, 1.17702, 1.00133
Dipole moment mu (Debye): 1.6397
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1300.4799
Zero-point vibrational energy (Hartree): 0.207076
Internal energy at 0 K (Hartree): -388.308122
Internal energy at 298.15 K (Hartree): -388.299292
Enthalpy at 298.15 K (Hartree): -388.298348
Free energy at 298.15 K (Hartree): -388.341281
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -2174.6606774051
Atomization energy at 298.15 K (kcal/mol): -2189.561506119
Atomization enthalpy at 298.15 K (kcal/mol): -2202.602398157
Atomization free energy at 298.15 K (kcal/mol): -2019.471426615