Molecule SMILES: C1CN1C(=O)C#CC#N
Rotational constants A, B, C (GHz): 4.31866, 0.765, 0.66279
Dipole moment mu (Debye): 4.9225
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1569.4412
Zero-point vibrational energy (Hartree): 0.088614
Internal energy at 0 K (Hartree): -415.57941
Internal energy at 298.15 K (Hartree): -415.570958
Enthalpy at 298.15 K (Hartree): -415.570014
Free energy at 298.15 K (Hartree): -415.613723
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1421.549475965
Atomization energy at 298.15 K (kcal/mol): -1427.800720623
Atomization enthalpy at 298.15 K (kcal/mol): -1434.911652611
Atomization free energy at 298.15 K (kcal/mol): -1333.322965583