Molecule SMILES: CCC1OC1(CO)CO
Rotational constants A, B, C (GHz): 2.99823, 0.96374, 0.81546
Dipole moment mu (Debye): 2.8254
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1477.7807
Zero-point vibrational energy (Hartree): 0.180808
Internal energy at 0 K (Hartree): -461.338352
Internal energy at 298.15 K (Hartree): -461.328167
Enthalpy at 298.15 K (Hartree): -461.327222
Free energy at 298.15 K (Hartree): -461.373875
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -1920.6211888631
Atomization energy at 298.15 K (kcal/mol): -1932.8933823761
Atomization enthalpy at 298.15 K (kcal/mol): -1944.7476548951
Atomization free energy at 298.15 K (kcal/mol): -1779.7742837771