Molecule SMILES: c1cn[nH]c1CC#N
Rotational constants A, B, C (GHz): 6.06491, 1.39659, 1.14362
Dipole moment mu (Debye): 3.477
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 957.3764
Zero-point vibrational energy (Hartree): 0.098078
Internal energy at 0 K (Hartree): -357.677877
Internal energy at 298.15 K (Hartree): -357.671008
Enthalpy at 298.15 K (Hartree): -357.670064
Free energy at 298.15 K (Hartree): -357.711234
Heat capacity at 298.15 K (cal/mol K): 24.187
Atomization energy at 0 K (kcal/mol): -1374.915517121
Atomization energy at 298.15 K (kcal/mol): -1382.159481017
Atomization enthalpy at 298.15 K (kcal/mol): -1389.271040514
Atomization free energy at 298.15 K (kcal/mol): -1288.478662407