Molecule SMILES: CN=C1CN=CN1
Rotational constants A, B, C (GHz): 7.30082, 2.02325, 1.61616
Dipole moment mu (Debye): 3.1976
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 746.1067
Zero-point vibrational energy (Hartree): 0.114447
Internal energy at 0 K (Hartree): -320.77572
Internal energy at 298.15 K (Hartree): -320.768839
Enthalpy at 298.15 K (Hartree): -320.767895
Free energy at 298.15 K (Hartree): -320.806725
Heat capacity at 298.15 K (cal/mol K): 24.062
Atomization energy at 0 K (kcal/mol): -1339.818311242
Atomization energy at 298.15 K (kcal/mol): -1347.942670265
Atomization enthalpy at 298.15 K (kcal/mol): -1355.647853276
Atomization free energy at 298.15 K (kcal/mol): -1247.661711993