Molecule SMILES: CC1(CNC(=O)N1)C#N
Rotational constants A, B, C (GHz): 3.24205, 1.16194, 1.1176
Dipole moment mu (Debye): 3.3882
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1129.0783
Zero-point vibrational energy (Hartree): 0.125673
Internal energy at 0 K (Hartree): -434.130717
Internal energy at 298.15 K (Hartree): -434.12239
Enthalpy at 298.15 K (Hartree): -434.121446
Free energy at 298.15 K (Hartree): -434.163531
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1618.210169056
Atomization energy at 298.15 K (kcal/mol): -1627.204883062
Atomization enthalpy at 298.15 K (kcal/mol): -1636.094803065
Atomization free energy at 298.15 K (kcal/mol): -1508.678473106