Molecule SMILES: CCC1OC1C(O)CO
Rotational constants A, B, C (GHz): 2.47414, 1.05198, 0.89927
Dipole moment mu (Debye): 1.8671
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1407.0965
Zero-point vibrational energy (Hartree): 0.180623
Internal energy at 0 K (Hartree): -461.336107
Internal energy at 298.15 K (Hartree): -461.325925
Enthalpy at 298.15 K (Hartree): -461.324981
Free energy at 298.15 K (Hartree): -461.371711
Heat capacity at 298.15 K (cal/mol K): 37.209
Atomization energy at 0 K (kcal/mol): -1919.2124311581
Atomization energy at 298.15 K (kcal/mol): -1931.4865071981
Atomization enthalpy at 298.15 K (kcal/mol): -1943.341407226
Atomization free energy at 298.15 K (kcal/mol): -1778.4163543011