Molecule SMILES: O=C1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.48257, 1.43633, 1.31344
Dipole moment mu (Debye): 1.1247
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 882.4458
Zero-point vibrational energy (Hartree): 0.083829
Internal energy at 0 K (Hartree): -377.497729
Internal energy at 298.15 K (Hartree): -377.491119
Enthalpy at 298.15 K (Hartree): -377.490175
Free energy at 298.15 K (Hartree): -377.528695
Heat capacity at 298.15 K (cal/mol K): 24.383
Atomization energy at 0 K (kcal/mol): -1274.141964284
Atomization energy at 298.15 K (kcal/mol): -1280.659900267
Atomization enthalpy at 298.15 K (kcal/mol): -1287.178463759
Atomization free energy at 298.15 K (kcal/mol): -1192.942299684