Molecule SMILES: CCC1(C=O)C(O)C1O
Rotational constants A, B, C (GHz): 1.73872, 1.57661, 1.14255
Dipole moment mu (Debye): 2.6077
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1182.6407
Zero-point vibrational energy (Hartree): 0.156184
Internal energy at 0 K (Hartree): -460.151681
Internal energy at 298.15 K (Hartree): -460.141725
Enthalpy at 298.15 K (Hartree): -460.140781
Free energy at 298.15 K (Hartree): -460.186258
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -1803.8260762381
Atomization energy at 298.15 K (kcal/mol): -1814.464863824
Atomization enthalpy at 298.15 K (kcal/mol): -1825.1337718421
Atomization free energy at 298.15 K (kcal/mol): -1675.75650941