Molecule SMILES: C1C(CC1=O)OCCO
Rotational constants A, B, C (GHz): 4.43543, 0.70325, 0.68887
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1657.2727
Zero-point vibrational energy (Hartree): 0.156777
Internal energy at 0 K (Hartree): -460.154599
Internal energy at 298.15 K (Hartree): -460.145141
Enthalpy at 298.15 K (Hartree): -460.144196
Free energy at 298.15 K (Hartree): -460.19041
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1805.6571475001
Atomization energy at 298.15 K (kcal/mol): -1816.6084345681
Atomization enthalpy at 298.15 K (kcal/mol): -1827.2767150771
Atomization free energy at 298.15 K (kcal/mol): -1678.361926778