Molecule SMILES: CC1CC2(CC2)CCO1
Rotational constants A, B, C (GHz): 2.75232, 1.30676, 1.02034
Dipole moment mu (Debye): 1.0701
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1269.0167
Zero-point vibrational energy (Hartree): 0.207084
Internal energy at 0 K (Hartree): -388.298783
Internal energy at 298.15 K (Hartree): -388.290125
Enthalpy at 298.15 K (Hartree): -388.289181
Free energy at 298.15 K (Hartree): -388.331584
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -2168.8003708541
Atomization energy at 298.15 K (kcal/mol): -2183.8091311161
Atomization enthalpy at 298.15 K (kcal/mol): -2196.850023154
Atomization free energy at 298.15 K (kcal/mol): -2013.3864718421