Molecule SMILES: CCC1OC(CO)C1C
Rotational constants A, B, C (GHz): 2.00564, 1.22964, 0.92365
Dipole moment mu (Debye): 2.7205
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1404.1752
Zero-point vibrational energy (Hartree): 0.204644
Internal energy at 0 K (Hartree): -425.414726
Internal energy at 298.15 K (Hartree): -425.404373
Enthalpy at 298.15 K (Hartree): -425.403429
Free energy at 298.15 K (Hartree): -425.450559
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -2104.879794078
Atomization energy at 298.15 K (kcal/mol): -2118.8242990761
Atomization enthalpy at 298.15 K (kcal/mol): -2131.865191114
Atomization free energy at 298.15 K (kcal/mol): -1951.112478682