Molecule SMILES: CC#CCC(O)CC#N
Rotational constants A, B, C (GHz): 5.45913, 0.58773, 0.55802
Dipole moment mu (Debye): 5.0495
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1955.6086
Zero-point vibrational energy (Hartree): 0.144542
Internal energy at 0 K (Hartree): -401.938926
Internal energy at 298.15 K (Hartree): -401.928081
Enthalpy at 298.15 K (Hartree): -401.927137
Free energy at 298.15 K (Hartree): -401.977036
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -1795.067933125
Atomization energy at 298.15 K (kcal/mol): -1804.2609399751
Atomization enthalpy at 298.15 K (kcal/mol): -1814.336851988
Atomization free energy at 298.15 K (kcal/mol): -1676.1047769051