Molecule SMILES: OC1C2COCCC12O
Rotational constants A, B, C (GHz): 2.17409, 1.61914, 1.40036
Dipole moment mu (Debye): 2.0084
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1036.8144
Zero-point vibrational energy (Hartree): 0.15994
Internal energy at 0 K (Hartree): -460.138008
Internal energy at 298.15 K (Hartree): -460.129704
Enthalpy at 298.15 K (Hartree): -460.12876
Free energy at 298.15 K (Hartree): -460.170302
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1795.2461456811
Atomization energy at 298.15 K (kcal/mol): -1806.921578135
Atomization enthalpy at 298.15 K (kcal/mol): -1817.5904861531
Atomization free energy at 298.15 K (kcal/mol): -1665.743975806