Molecule SMILES: O=C1CC2C(C#N)N2C1
Rotational constants A, B, C (GHz): 2.4994, 1.65109, 1.34845
Dipole moment mu (Debye): 4.1296
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 969.6402
Zero-point vibrational energy (Hartree): 0.113186
Internal energy at 0 K (Hartree): -416.816442
Internal energy at 298.15 K (Hartree): -416.80901
Enthalpy at 298.15 K (Hartree): -416.808066
Free energy at 298.15 K (Hartree): -416.848833
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1569.9465693391
Atomization energy at 298.15 K (kcal/mol): -1578.6149786651
Atomization enthalpy at 298.15 K (kcal/mol): -1586.911902663
Atomization free energy at 298.15 K (kcal/mol): -1467.1430248871