Molecule SMILES: CCCCOC=O
Rotational constants A, B, C (GHz): 10.34757, 0.88058, 0.85403
Dipole moment mu (Debye): 4.2327
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1331.5632
Zero-point vibrational energy (Hartree): 0.14672
Internal energy at 0 K (Hartree): -346.884834
Internal energy at 298.15 K (Hartree): -346.876296
Enthalpy at 298.15 K (Hartree): -346.875352
Free energy at 298.15 K (Hartree): -346.918999
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1580.7491367741
Atomization energy at 298.15 K (kcal/mol): -1590.4999991251
Atomization enthalpy at 298.15 K (kcal/mol): -1599.984170151
Atomization free energy at 298.15 K (kcal/mol): -1470.93129672