Molecule SMILES: CC1=CC(=O)CCC1O
Rotational constants A, B, C (GHz): 2.72204, 1.31599, 0.92722
Dipole moment mu (Debye): 4.0809
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1248.4017
Zero-point vibrational energy (Hartree): 0.159093
Internal energy at 0 K (Hartree): -423.069809
Internal energy at 298.15 K (Hartree): -423.060978
Enthalpy at 298.15 K (Hartree): -423.060034
Free energy at 298.15 K (Hartree): -423.10322
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1889.1265121531
Atomization energy at 298.15 K (kcal/mol): -1900.471874873
Atomization enthalpy at 298.15 K (kcal/mol): -1911.140782891
Atomization free energy at 298.15 K (kcal/mol): -1760.5812935031