Molecule SMILES: CNC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.82966, 1.10746, 0.93451
Dipole moment mu (Debye): 6.5219
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1296.3781
Zero-point vibrational energy (Hartree): 0.135712
Internal energy at 0 K (Hartree): -418.042528
Internal energy at 298.15 K (Hartree): -418.03311
Enthalpy at 298.15 K (Hartree): -418.032165
Free energy at 298.15 K (Hartree): -418.077896
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1711.474949199
Atomization energy at 298.15 K (kcal/mol): -1720.674231139
Atomization enthalpy at 298.15 K (kcal/mol): -1730.156519638
Atomization free energy at 298.15 K (kcal/mol): -1597.168537268