Molecule SMILES: ON=C1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.58678, 0.96618, 0.87899
Dipole moment mu (Debye): 2.6654
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1256.4287
Zero-point vibrational energy (Hartree): 0.100604
Internal energy at 0 K (Hartree): -432.782209
Internal energy at 298.15 K (Hartree): -432.774354
Enthalpy at 298.15 K (Hartree): -432.77341
Free energy at 298.15 K (Hartree): -432.814824
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1399.860882398
Atomization energy at 298.15 K (kcal/mol): -1407.374675164
Atomization enthalpy at 298.15 K (kcal/mol): -1415.078603157
Atomization free energy at 298.15 K (kcal/mol): -1303.575273929