Molecule SMILES: COCC(C#N)C#CC
Rotational constants A, B, C (GHz): 2.48784, 0.81157, 0.63777
Dipole moment mu (Debye): 4.7863
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1768.7815
Zero-point vibrational energy (Hartree): 0.144505
Internal energy at 0 K (Hartree): -401.923156
Internal energy at 298.15 K (Hartree): -401.912235
Enthalpy at 298.15 K (Hartree): -401.911291
Free energy at 298.15 K (Hartree): -401.961814
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1785.1721161951
Atomization energy at 298.15 K (kcal/mol): -1794.3174323611
Atomization enthalpy at 298.15 K (kcal/mol): -1804.393344374
Atomization free energy at 298.15 K (kcal/mol): -1666.5528349071