Molecule SMILES: CC1NC1C(=O)C#N
Rotational constants A, B, C (GHz): 4.13099, 1.30273, 1.23226
Dipole moment mu (Debye): 4.515
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1005.787
Zero-point vibrational energy (Hartree): 0.106217
Internal energy at 0 K (Hartree): -378.712966
Internal energy at 298.15 K (Hartree): -378.704987
Enthalpy at 298.15 K (Hartree): -378.704043
Free energy at 298.15 K (Hartree): -378.745868
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1408.862499003
Atomization energy at 298.15 K (kcal/mol): -1416.2984806531
Atomization enthalpy at 298.15 K (kcal/mol): -1424.003036155
Atomization free energy at 298.15 K (kcal/mol): -1315.506730055