Molecule SMILES: CC1CCCCOCO1
Rotational constants A, B, C (GHz): 2.30895, 1.44794, 1.02817
Dipole moment mu (Debye): 1.8357
Isotropic polarizability alpha (Bohr^3): 82.0
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1256.8521
Zero-point vibrational energy (Hartree): 0.207623
Internal energy at 0 K (Hartree): -425.431584
Internal energy at 298.15 K (Hartree): -425.422687
Enthalpy at 298.15 K (Hartree): -425.421743
Free energy at 298.15 K (Hartree): -425.464895
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2115.4583408001
Atomization energy at 298.15 K (kcal/mol): -2130.3164989021
Atomization enthalpy at 298.15 K (kcal/mol): -2143.35739094
Atomization free energy at 298.15 K (kcal/mol): -1960.1084477061