Molecule SMILES: OC1C2CC2(O)C1O
Rotational constants A, B, C (GHz): 3.33568, 1.92276, 1.53671
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 845.0999
Zero-point vibrational energy (Hartree): 0.129586
Internal energy at 0 K (Hartree): -420.834089
Internal energy at 298.15 K (Hartree): -420.826356
Enthalpy at 298.15 K (Hartree): -420.825411
Free energy at 298.15 K (Hartree): -420.865692
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1508.7249087721
Atomization energy at 298.15 K (kcal/mol): -1518.092363124
Atomization enthalpy at 298.15 K (kcal/mol): -1526.982283127
Atomization free energy at 298.15 K (kcal/mol): -1401.287210355