Molecule SMILES: CCCC(C)OC=O
Rotational constants A, B, C (GHz): 2.73288, 1.12512, 0.84256
Dipole moment mu (Debye): 4.028
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1394.2675
Zero-point vibrational energy (Hartree): 0.174387
Internal energy at 0 K (Hartree): -386.179251
Internal energy at 298.15 K (Hartree): -386.16935
Enthalpy at 298.15 K (Hartree): -386.168406
Free energy at 298.15 K (Hartree): -386.215039
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1861.3077831651
Atomization energy at 298.15 K (kcal/mol): -1872.8696364901
Atomization enthalpy at 298.15 K (kcal/mol): -1884.132168022
Atomization free energy at 298.15 K (kcal/mol): -1730.010310041