Molecule SMILES: OC(CCC=O)C1CO1
Rotational constants A, B, C (GHz): 3.9611, 0.66966, 0.60218
Dipole moment mu (Debye): 2.5493
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1790.7648
Zero-point vibrational energy (Hartree): 0.155916
Internal energy at 0 K (Hartree): -460.14059
Internal energy at 298.15 K (Hartree): -460.130484
Enthalpy at 298.15 K (Hartree): -460.12954
Free energy at 298.15 K (Hartree): -460.177433
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1796.8663739191
Atomization energy at 298.15 K (kcal/mol): -1807.411035155
Atomization enthalpy at 298.15 K (kcal/mol): -1818.079943173
Atomization free energy at 298.15 K (kcal/mol): -1670.218742485