Molecule SMILES: OCC1(CCC=O)CO1
Rotational constants A, B, C (GHz): 3.60844, 0.75332, 0.68089
Dipole moment mu (Debye): 2.3142
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1629.5846
Zero-point vibrational energy (Hartree): 0.15661
Internal energy at 0 K (Hartree): -460.145537
Internal energy at 298.15 K (Hartree): -460.135772
Enthalpy at 298.15 K (Hartree): -460.134828
Free energy at 298.15 K (Hartree): -460.181581
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1799.9706609421
Atomization energy at 298.15 K (kcal/mol): -1810.729302747
Atomization enthalpy at 298.15 K (kcal/mol): -1821.3982107651
Atomization free energy at 298.15 K (kcal/mol): -1672.821649817