Molecule SMILES: C(C#N)N=COCC#N
Rotational constants A, B, C (GHz): 2.96877, 0.80239, 0.70235
Dipole moment mu (Debye): 3.3321
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1546.7606
Zero-point vibrational energy (Hartree): 0.09944
Internal energy at 0 K (Hartree): -432.870235
Internal energy at 298.15 K (Hartree): -432.861037
Enthalpy at 298.15 K (Hartree): -432.860093
Free energy at 298.15 K (Hartree): -432.906203
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1455.097989632
Atomization energy at 298.15 K (kcal/mol): -1461.769037811
Atomization enthalpy at 298.15 K (kcal/mol): -1469.472965804
Atomization free energy at 298.15 K (kcal/mol): -1360.91641884