Molecule SMILES: CC1C(=O)C2NC12C#N
Rotational constants A, B, C (GHz): 2.8942, 1.29742, 1.10767
Dipole moment mu (Debye): 1.0247
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1103.3377
Zero-point vibrational energy (Hartree): 0.111875
Internal energy at 0 K (Hartree): -416.790279
Internal energy at 298.15 K (Hartree): -416.782102
Enthalpy at 298.15 K (Hartree): -416.781158
Free energy at 298.15 K (Hartree): -416.82319
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1553.529051372
Atomization energy at 298.15 K (kcal/mol): -1561.729966493
Atomization enthalpy at 298.15 K (kcal/mol): -1570.026890491
Atomization free energy at 298.15 K (kcal/mol): -1451.0518116