Molecule SMILES: O=CCC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.73926, 1.81313, 1.28312
Dipole moment mu (Debye): 0.3451
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 931.0676
Zero-point vibrational energy (Hartree): 0.104671
Internal energy at 0 K (Hartree): -419.671348
Internal energy at 298.15 K (Hartree): -419.663391
Enthalpy at 298.15 K (Hartree): -419.662447
Free energy at 298.15 K (Hartree): -419.704695
Heat capacity at 298.15 K (cal/mol K): 27.125
Atomization energy at 0 K (kcal/mol): -1406.9460865171
Atomization energy at 298.15 K (kcal/mol): -1414.395873365
Atomization enthalpy at 298.15 K (kcal/mol): -1422.100428867
Atomization free energy at 298.15 K (kcal/mol): -1313.9737255681