Molecule SMILES: NC1CC1(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.16247, 1.55889, 1.05635
Dipole moment mu (Debye): 0.6541
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1131.5563
Zero-point vibrational energy (Hartree): 0.124221
Internal energy at 0 K (Hartree): -434.1017
Internal energy at 298.15 K (Hartree): -434.0924
Enthalpy at 298.15 K (Hartree): -434.091456
Free energy at 298.15 K (Hartree): -434.135701
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1600.001740403
Atomization energy at 298.15 K (kcal/mol): -1608.385888152
Atomization enthalpy at 298.15 K (kcal/mol): -1617.275808155
Atomization free energy at 298.15 K (kcal/mol): -1491.214897636