Molecule SMILES: OC(CC#N)C#C
Rotational constants A, B, C (GHz): 7.32079, 1.44499, 1.25677
Dipole moment mu (Debye): 4.8335
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 877.2135
Zero-point vibrational energy (Hartree): 0.088049
Internal energy at 0 K (Hartree): -323.347275
Internal energy at 298.15 K (Hartree): -323.339673
Enthalpy at 298.15 K (Hartree): -323.338729
Free energy at 298.15 K (Hartree): -323.379109
Heat capacity at 298.15 K (cal/mol K): 26.357
Atomization energy at 0 K (kcal/mol): -1232.1829474901
Atomization energy at 298.15 K (kcal/mol): -1238.078394545
Atomization enthalpy at 298.15 K (kcal/mol): -1244.597585546
Atomization free energy at 298.15 K (kcal/mol): -1154.27770514