Molecule SMILES: C1C2C1C1=CN=CN21
Rotational constants A, B, C (GHz): 5.67033, 2.06524, 1.73397
Dipole moment mu (Debye): 3.9886
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 736.7453
Zero-point vibrational energy (Hartree): 0.110426
Internal energy at 0 K (Hartree): -341.547911
Internal energy at 298.15 K (Hartree): -341.542368
Enthalpy at 298.15 K (Hartree): -341.541424
Free energy at 298.15 K (Hartree): -341.577471
Heat capacity at 298.15 K (cal/mol K): 22.079
Atomization energy at 0 K (kcal/mol): -1441.964853771
Atomization energy at 298.15 K (kcal/mol): -1450.9300748541
Atomization enthalpy at 298.15 K (kcal/mol): -1458.634630356
Atomization free energy at 298.15 K (kcal/mol): -1346.7679734171