Molecule SMILES: NC(=O)C1(N)CC1C#N
Rotational constants A, B, C (GHz): 2.40272, 1.45104, 1.09409
Dipole moment mu (Debye): 7.2294
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1115.5278
Zero-point vibrational energy (Hartree): 0.124449
Internal energy at 0 K (Hartree): -434.095901
Internal energy at 298.15 K (Hartree): -434.086826
Enthalpy at 298.15 K (Hartree): -434.085881
Free energy at 298.15 K (Hartree): -434.129751
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1596.362815712
Atomization energy at 298.15 K (kcal/mol): -1604.888152986
Atomization enthalpy at 298.15 K (kcal/mol): -1613.77744548
Atomization free energy at 298.15 K (kcal/mol): -1487.481219086