Molecule SMILES: CC(=O)C1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.27923, 1.53021, 1.28492
Dipole moment mu (Debye): 1.0283
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1065.8832
Zero-point vibrational energy (Hartree): 0.132479
Internal energy at 0 K (Hartree): -458.988784
Internal energy at 298.15 K (Hartree): -458.979505
Enthalpy at 298.15 K (Hartree): -458.978561
Free energy at 298.15 K (Hartree): -459.023033
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1701.9493625791
Atomization energy at 298.15 K (kcal/mol): -1711.23586827
Atomization enthalpy at 298.15 K (kcal/mol): -1720.718784278
Atomization free energy at 298.15 K (kcal/mol): -1587.044934571