Molecule SMILES: OC1CC(O)C2CC1O2
Rotational constants A, B, C (GHz): 2.17031, 1.91753, 1.45343
Dipole moment mu (Debye): 2.7007
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 978.0899
Zero-point vibrational energy (Hartree): 0.161408
Internal energy at 0 K (Hartree): -460.148364
Internal energy at 298.15 K (Hartree): -460.140779
Enthalpy at 298.15 K (Hartree): -460.139835
Free energy at 298.15 K (Hartree): -460.180072
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1801.7446288851
Atomization energy at 298.15 K (kcal/mol): -1813.8712403101
Atomization enthalpy at 298.15 K (kcal/mol): -1824.5401483281
Atomization free energy at 298.15 K (kcal/mol): -1671.874738736