Molecule SMILES: NC1(CC1NC=O)C#N
Rotational constants A, B, C (GHz): 3.04597, 0.96041, 0.86486
Dipole moment mu (Debye): 5.2887
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1343.3951
Zero-point vibrational energy (Hartree): 0.12448
Internal energy at 0 K (Hartree): -434.081954
Internal energy at 298.15 K (Hartree): -434.072957
Enthalpy at 298.15 K (Hartree): -434.072013
Free energy at 298.15 K (Hartree): -434.116445
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1587.610947689
Atomization energy at 298.15 K (kcal/mol): -1596.185230665
Atomization enthalpy at 298.15 K (kcal/mol): -1605.0751506681
Atomization free energy at 298.15 K (kcal/mol): -1479.131584332