Molecule SMILES: OC(CC#N)(C=O)C#C
Rotational constants A, B, C (GHz): 2.55268, 1.23468, 1.06056
Dipole moment mu (Debye): 5.7917
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1145.6833
Zero-point vibrational energy (Hartree): 0.096166
Internal energy at 0 K (Hartree): -436.658574
Internal energy at 298.15 K (Hartree): -436.648831
Enthalpy at 298.15 K (Hartree): -436.647887
Free energy at 298.15 K (Hartree): -436.693591
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1483.153917022
Atomization energy at 298.15 K (kcal/mol): -1489.483600305
Atomization enthalpy at 298.15 K (kcal/mol): -1497.1875282981
Atomization free energy at 298.15 K (kcal/mol): -1388.735775337