Molecule SMILES: CC#CC(=O)NCC#N
Rotational constants A, B, C (GHz): 3.81676, 0.66712, 0.59996
Dipole moment mu (Debye): 4.9075
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1808.5994
Zero-point vibrational energy (Hartree): 0.110653
Internal energy at 0 K (Hartree): -416.822625
Internal energy at 298.15 K (Hartree): -416.812522
Enthalpy at 298.15 K (Hartree): -416.811578
Free energy at 298.15 K (Hartree): -416.860937
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1573.8264574861
Atomization energy at 298.15 K (kcal/mol): -1580.818790273
Atomization enthalpy at 298.15 K (kcal/mol): -1589.115714271
Atomization free energy at 298.15 K (kcal/mol): -1474.738393823