Molecule SMILES: OCCC1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.91876, 0.80457, 0.71495
Dipole moment mu (Debye): 1.3172
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1562.7157
Zero-point vibrational energy (Hartree): 0.157146
Internal energy at 0 K (Hartree): -460.158045
Internal energy at 298.15 K (Hartree): -460.148107
Enthalpy at 298.15 K (Hartree): -460.147163
Free energy at 298.15 K (Hartree): -460.19363
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1807.8195435141
Atomization energy at 298.15 K (kcal/mol): -1818.469626262
Atomization enthalpy at 298.15 K (kcal/mol): -1829.13853428
Atomization free energy at 298.15 K (kcal/mol): -1680.3825057581