Molecule SMILES: C1C(CO1)(CCC=O)O
Rotational constants A, B, C (GHz): 3.51037, 0.78513, 0.73049
Dipole moment mu (Debye): 3.1833
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1559.8697
Zero-point vibrational energy (Hartree): 0.156415
Internal energy at 0 K (Hartree): -460.144757
Internal energy at 298.15 K (Hartree): -460.135125
Enthalpy at 298.15 K (Hartree): -460.134181
Free energy at 298.15 K (Hartree): -460.180519
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -1799.4812039221
Atomization energy at 298.15 K (kcal/mol): -1810.323304424
Atomization enthalpy at 298.15 K (kcal/mol): -1820.992212442
Atomization free energy at 298.15 K (kcal/mol): -1672.1552352591