Molecule SMILES: CC(C#C)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.60481, 1.24798, 1.04458
Dipole moment mu (Debye): 2.8742
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1200.4388
Zero-point vibrational energy (Hartree): 0.143494
Internal energy at 0 K (Hartree): -401.929131
Internal energy at 298.15 K (Hartree): -401.918752
Enthalpy at 298.15 K (Hartree): -401.917808
Free energy at 298.15 K (Hartree): -401.963951
Heat capacity at 298.15 K (cal/mol K): 38.028
Atomization energy at 0 K (kcal/mol): -1788.9214824701
Atomization energy at 298.15 K (kcal/mol): -1798.4069085141
Atomization enthalpy at 298.15 K (kcal/mol): -1808.482820527
Atomization free energy at 298.15 K (kcal/mol): -1667.8938216401