Molecule SMILES: CC1CCCCC(C)O1
Rotational constants A, B, C (GHz): 1.86772, 1.5696, 0.93392
Dipole moment mu (Debye): 1.0597
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1371.5019
Zero-point vibrational energy (Hartree): 0.229715
Internal energy at 0 K (Hartree): -389.513048
Internal energy at 298.15 K (Hartree): -389.503264
Enthalpy at 298.15 K (Hartree): -389.50232
Free energy at 298.15 K (Hartree): -389.54737
Heat capacity at 298.15 K (cal/mol K): 37.858
Atomization energy at 0 K (kcal/mol): -2302.9109668251
Atomization energy at 298.15 K (kcal/mol): -2318.9902574411
Atomization enthalpy at 298.15 K (kcal/mol): -2333.217141489
Atomization free energy at 298.15 K (kcal/mol): -2135.0805472301