Molecule SMILES: CC1CC(O)C(C)O1
Rotational constants A, B, C (GHz): 2.90193, 1.83922, 1.53213
Dipole moment mu (Debye): 2.539
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 951.5092
Zero-point vibrational energy (Hartree): 0.17648
Internal energy at 0 K (Hartree): -386.155584
Internal energy at 298.15 K (Hartree): -386.146924
Enthalpy at 298.15 K (Hartree): -386.14598
Free energy at 298.15 K (Hartree): -386.188475
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1846.456527662
Atomization energy at 298.15 K (kcal/mol): -1858.7971196561
Atomization enthalpy at 298.15 K (kcal/mol): -1870.059651188
Atomization free energy at 298.15 K (kcal/mol): -1713.341160965