Molecule SMILES: CC1CC(O)CCO1
Rotational constants A, B, C (GHz): 3.23214, 1.63536, 1.16606
Dipole moment mu (Debye): 1.6539
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1056.625
Zero-point vibrational energy (Hartree): 0.177837
Internal energy at 0 K (Hartree): -386.156503
Internal energy at 298.15 K (Hartree): -386.148374
Enthalpy at 298.15 K (Hartree): -386.147429
Free energy at 298.15 K (Hartree): -386.188528
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1847.033208433
Atomization energy at 298.15 K (kcal/mol): -1859.707007706
Atomization enthalpy at 298.15 K (kcal/mol): -1870.968911729
Atomization free energy at 298.15 K (kcal/mol): -1713.3744189421