Molecule SMILES: CNC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.35259, 1.44008, 0.96392
Dipole moment mu (Debye): 2.9233
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1200.4811
Zero-point vibrational energy (Hartree): 0.124527
Internal energy at 0 K (Hartree): -434.086067
Internal energy at 298.15 K (Hartree): -434.076916
Enthalpy at 298.15 K (Hartree): -434.075972
Free energy at 298.15 K (Hartree): -434.120647
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1590.1918922061
Atomization energy at 298.15 K (kcal/mol): -1598.669538796
Atomization enthalpy at 298.15 K (kcal/mol): -1607.559458799
Atomization free energy at 298.15 K (kcal/mol): -1481.76837715