Molecule SMILES: CC1CC(O)C(C)CO1
Rotational constants A, B, C (GHz): 2.37477, 1.33342, 1.03151
Dipole moment mu (Debye): 1.7549
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1273.2206
Zero-point vibrational energy (Hartree): 0.20592
Internal energy at 0 K (Hartree): -425.444936
Internal energy at 298.15 K (Hartree): -425.435396
Enthalpy at 298.15 K (Hartree): -425.434452
Free energy at 298.15 K (Hartree): -425.478563
Heat capacity at 298.15 K (cal/mol K): 37.073
Atomization energy at 0 K (kcal/mol): -2123.8368409681
Atomization energy at 298.15 K (kcal/mol): -2138.2915107831
Atomization enthalpy at 298.15 K (kcal/mol): -2151.3324028211
Atomization free energy at 298.15 K (kcal/mol): -1968.685240718