Molecule SMILES: CC1(O)C2OC1C21CC1
Rotational constants A, B, C (GHz): 3.17556, 1.50532, 1.17716
Dipole moment mu (Debye): 1.7819
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1085.8656
Zero-point vibrational energy (Hartree): 0.156937
Internal energy at 0 K (Hartree): -422.930503
Internal energy at 298.15 K (Hartree): -422.922069
Enthalpy at 298.15 K (Hartree): -422.921125
Free energy at 298.15 K (Hartree): -422.962798
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1801.710743399
Atomization energy at 298.15 K (kcal/mol): -1813.3052271921
Atomization enthalpy at 298.15 K (kcal/mol): -1823.97413521
Atomization free energy at 298.15 K (kcal/mol): -1672.4652247051