Molecule SMILES: CC(CCCO)C=O
Rotational constants A, B, C (GHz): 4.71628, 0.75254, 0.68231
Dipole moment mu (Debye): 2.8374
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1622.4382
Zero-point vibrational energy (Hartree): 0.174089
Internal energy at 0 K (Hartree): -386.148748
Internal energy at 298.15 K (Hartree): -386.138482
Enthalpy at 298.15 K (Hartree): -386.137538
Free energy at 298.15 K (Hartree): -386.185307
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1842.1668761381
Atomization energy at 298.15 K (kcal/mol): -1853.4996886781
Atomization enthalpy at 298.15 K (kcal/mol): -1864.76222021
Atomization free energy at 298.15 K (kcal/mol): -1711.3532124531