Molecule SMILES: OC1C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.73638, 2.00565, 1.74193
Dipole moment mu (Debye): 2.127
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 831.893
Zero-point vibrational energy (Hartree): 0.129445
Internal energy at 0 K (Hartree): -420.814678
Internal energy at 298.15 K (Hartree): -420.806911
Enthalpy at 298.15 K (Hartree): -420.805967
Free energy at 298.15 K (Hartree): -420.846157
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1496.5443315731
Atomization energy at 298.15 K (kcal/mol): -1505.890450619
Atomization enthalpy at 298.15 K (kcal/mol): -1514.780998131
Atomization free energy at 298.15 K (kcal/mol): -1389.02882204