Molecule SMILES: NC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 3.49838, 1.77098, 1.34733
Dipole moment mu (Debye): 6.2141
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 881.2772
Zero-point vibrational energy (Hartree): 0.09574
Internal energy at 0 K (Hartree): -394.795906
Internal energy at 298.15 K (Hartree): -394.788275
Enthalpy at 298.15 K (Hartree): -394.787331
Free energy at 298.15 K (Hartree): -394.828235
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1312.303924119
Atomization energy at 298.15 K (kcal/mol): -1319.069098648
Atomization enthalpy at 298.15 K (kcal/mol): -1326.180658145
Atomization free energy at 298.15 K (kcal/mol): -1224.965966481