Molecule SMILES: C(C=O)C#CC#N
Rotational constants A, B, C (GHz): 16.37067, 0.90804, 0.87302
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1170.3131
Zero-point vibrational energy (Hartree): 0.064939
Internal energy at 0 K (Hartree): -322.1691
Internal energy at 298.15 K (Hartree): -322.161967
Enthalpy at 298.15 K (Hartree): -322.161023
Free energy at 298.15 K (Hartree): -322.201251
Heat capacity at 298.15 K (cal/mol K): 23.063
Atomization energy at 0 K (kcal/mol): -1120.7191513291
Atomization energy at 298.15 K (kcal/mol): -1125.131794617
Atomization enthalpy at 298.15 K (kcal/mol): -1130.464993608
Atomization free energy at 298.15 K (kcal/mol): -1056.383791104