Molecule SMILES: CCCC(CO)C=O
Rotational constants A, B, C (GHz): 3.14407, 1.08389, 0.85582
Dipole moment mu (Debye): 3.8358
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1372.6583
Zero-point vibrational energy (Hartree): 0.174115
Internal energy at 0 K (Hartree): -386.150008
Internal energy at 298.15 K (Hartree): -386.139885
Enthalpy at 298.15 K (Hartree): -386.13894
Free energy at 298.15 K (Hartree): -386.185776
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -1842.9575374781
Atomization energy at 298.15 K (kcal/mol): -1854.3800838051
Atomization enthalpy at 298.15 K (kcal/mol): -1865.641987828
Atomization free energy at 298.15 K (kcal/mol): -1711.647514174