Molecule SMILES: CC1CC11CCO1
Rotational constants A, B, C (GHz): 5.19369, 2.03559, 1.81698
Dipole moment mu (Debye): 1.6209
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 771.1722
Zero-point vibrational energy (Hartree): 0.147904
Internal energy at 0 K (Hartree): -309.686061
Internal energy at 298.15 K (Hartree): -309.678913
Enthalpy at 298.15 K (Hartree): -309.677969
Free energy at 298.15 K (Hartree): -309.717168
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1592.69314308
Atomization energy at 298.15 K (kcal/mol): -1603.3168704501
Atomization enthalpy at 298.15 K (kcal/mol): -1612.801041476
Atomization free energy at 298.15 K (kcal/mol): -1481.2124041761