Molecule SMILES: OC(CC#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.75704, 1.04377, 0.79187
Dipole moment mu (Debye): 5.2405
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1341.3058
Zero-point vibrational energy (Hartree): 0.097741
Internal energy at 0 K (Hartree): -436.670932
Internal energy at 298.15 K (Hartree): -436.661637
Enthalpy at 298.15 K (Hartree): -436.660693
Free energy at 298.15 K (Hartree): -436.705959
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1490.908673244
Atomization energy at 298.15 K (kcal/mol): -1497.5194805591
Atomization enthalpy at 298.15 K (kcal/mol): -1505.223408552
Atomization free energy at 298.15 K (kcal/mol): -1396.4968066491