Molecule SMILES: COCC#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.87702, 0.61613, 0.53523
Dipole moment mu (Debye): 5.8641
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1947.8706
Zero-point vibrational energy (Hartree): 0.097763
Internal energy at 0 K (Hartree): -436.648639
Internal energy at 298.15 K (Hartree): -436.6389
Enthalpy at 298.15 K (Hartree): -436.637955
Free energy at 298.15 K (Hartree): -436.685279
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1476.9196151071
Atomization energy at 298.15 K (kcal/mol): -1483.251808426
Atomization enthalpy at 298.15 K (kcal/mol): -1490.95510891
Atomization free energy at 298.15 K (kcal/mol): -1383.519920529