Molecule SMILES: N=C1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.35976, 2.00939, 1.48803
Dipole moment mu (Debye): 2.5563
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 821.3542
Zero-point vibrational energy (Hartree): 0.096492
Internal energy at 0 K (Hartree): -357.605813
Internal energy at 298.15 K (Hartree): -357.59917
Enthalpy at 298.15 K (Hartree): -357.598226
Free energy at 298.15 K (Hartree): -357.636864
Heat capacity at 298.15 K (cal/mol K): 24.536
Atomization energy at 0 K (kcal/mol): -1329.694708545
Atomization energy at 298.15 K (kcal/mol): -1337.080489475
Atomization enthalpy at 298.15 K (kcal/mol): -1344.192048972
Atomization free energy at 298.15 K (kcal/mol): -1241.810818077