Molecule SMILES: C#CCCCOC=O
Rotational constants A, B, C (GHz): 8.12351, 0.65775, 0.63012
Dipole moment mu (Debye): 3.7284
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1672.2909
Zero-point vibrational energy (Hartree): 0.127744
Internal energy at 0 K (Hartree): -383.728271
Internal energy at 298.15 K (Hartree): -383.719166
Enthalpy at 298.15 K (Hartree): -383.718222
Free energy at 298.15 K (Hartree): -383.763577
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1578.9990141731
Atomization energy at 298.15 K (kcal/mol): -1587.506153686
Atomization enthalpy at 298.15 K (kcal/mol): -1596.396701198
Atomization free energy at 298.15 K (kcal/mol): -1474.141005255