Molecule SMILES: OCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.69668, 1.48546, 1.40543
Dipole moment mu (Debye): 0.7295
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 937.2978
Zero-point vibrational energy (Hartree): 0.155471
Internal energy at 0 K (Hartree): -384.911294
Internal energy at 298.15 K (Hartree): -384.904184
Enthalpy at 298.15 K (Hartree): -384.90324
Free energy at 298.15 K (Hartree): -384.942647
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1693.5049739661
Atomization energy at 298.15 K (kcal/mol): -1705.041099422
Atomization enthalpy at 298.15 K (kcal/mol): -1715.117638944
Atomization free energy at 298.15 K (kcal/mol): -1572.795460199