Molecule SMILES: CC(C#C)C(O)CC#N
Rotational constants A, B, C (GHz): 3.45663, 0.84269, 0.7759
Dipole moment mu (Debye): 4.7952
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1484.5125
Zero-point vibrational energy (Hartree): 0.144491
Internal energy at 0 K (Hartree): -401.926006
Internal energy at 298.15 K (Hartree): -401.915678
Enthalpy at 298.15 K (Hartree): -401.914734
Free energy at 298.15 K (Hartree): -401.961805
Heat capacity at 298.15 K (cal/mol K): 36.833
Atomization energy at 0 K (kcal/mol): -1786.960516845
Atomization energy at 298.15 K (kcal/mol): -1796.4779458481
Atomization enthalpy at 298.15 K (kcal/mol): -1806.553857861
Atomization free energy at 298.15 K (kcal/mol): -1666.5471873261