Molecule SMILES: OC1CC(COC=O)C1
Rotational constants A, B, C (GHz): 4.14905, 0.70432, 0.64224
Dipole moment mu (Debye): 4.8615
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1698.3953
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -460.168509
Internal energy at 298.15 K (Hartree): -460.15908
Enthalpy at 298.15 K (Hartree): -460.158136
Free energy at 298.15 K (Hartree): -460.204309
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1814.38579769
Atomization energy at 298.15 K (kcal/mol): -1825.355282519
Atomization enthalpy at 298.15 K (kcal/mol): -1836.024190537
Atomization free energy at 298.15 K (kcal/mol): -1687.083674369