Molecule SMILES: OCC(C=O)C1CC1O
Rotational constants A, B, C (GHz): 2.35619, 1.19959, 0.89726
Dipole moment mu (Debye): 2.4875
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1311.7751
Zero-point vibrational energy (Hartree): 0.157167
Internal energy at 0 K (Hartree): -460.144715
Internal energy at 298.15 K (Hartree): -460.135108
Enthalpy at 298.15 K (Hartree): -460.134163
Free energy at 298.15 K (Hartree): -460.179585
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -1799.4548485441
Atomization energy at 298.15 K (kcal/mol): -1810.312636771
Atomization enthalpy at 298.15 K (kcal/mol): -1820.9809172801
Atomization free energy at 298.15 K (kcal/mol): -1671.569141853