Molecule SMILES: OC(C#C)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.04312, 1.37086, 0.88949
Dipole moment mu (Debye): 3.3456
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1235.4255
Zero-point vibrational energy (Hartree): 0.096925
Internal energy at 0 K (Hartree): -436.654091
Internal energy at 298.15 K (Hartree): -436.644432
Enthalpy at 298.15 K (Hartree): -436.643488
Free energy at 298.15 K (Hartree): -436.689472
Heat capacity at 298.15 K (cal/mol K): 33.13
Atomization energy at 0 K (kcal/mol): -1480.3407941751
Atomization energy at 298.15 K (kcal/mol): -1486.7231882141
Atomization enthalpy at 298.15 K (kcal/mol): -1494.427116207
Atomization free energy at 298.15 K (kcal/mol): -1386.1510657661