Molecule SMILES: CN=CNC(=O)CC#N
Rotational constants A, B, C (GHz): 2.82862, 0.85548, 0.66219
Dipole moment mu (Debye): 1.6913
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1628.8246
Zero-point vibrational energy (Hartree): 0.122993
Internal energy at 0 K (Hartree): -434.116709
Internal energy at 298.15 K (Hartree): -434.107096
Enthalpy at 298.15 K (Hartree): -434.106151
Free energy at 298.15 K (Hartree): -434.152597
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1609.420022984
Atomization energy at 298.15 K (kcal/mol): -1617.607760416
Atomization enthalpy at 298.15 K (kcal/mol): -1626.49705291
Atomization free energy at 298.15 K (kcal/mol): -1501.8172897