Molecule SMILES: OC(CC#CC=O)C#N
Rotational constants A, B, C (GHz): 6.702, 0.55675, 0.52573
Dipole moment mu (Debye): 0.8137
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1923.4034
Zero-point vibrational energy (Hartree): 0.097832
Internal energy at 0 K (Hartree): -436.662642
Internal energy at 298.15 K (Hartree): -436.652821
Enthalpy at 298.15 K (Hartree): -436.651877
Free energy at 298.15 K (Hartree): -436.699546
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1485.7066236341
Atomization energy at 298.15 K (kcal/mol): -1491.9873612151
Atomization enthalpy at 298.15 K (kcal/mol): -1499.691289208
Atomization free energy at 298.15 K (kcal/mol): -1392.472591432