Molecule SMILES: CN=C1ON=CN=C1N
Rotational constants A, B, C (GHz): 2.6445, 1.67007, 1.03017
Dipole moment mu (Debye): 2.9415
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1097.2436
Zero-point vibrational energy (Hartree): 0.112982
Internal energy at 0 K (Hartree): -450.118358
Internal energy at 298.15 K (Hartree): -450.11001
Enthalpy at 298.15 K (Hartree): -450.109066
Free energy at 298.15 K (Hartree): -450.15172
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1461.850613981
Atomization energy at 298.15 K (kcal/mol): -1469.942970045
Atomization enthalpy at 298.15 K (kcal/mol): -1478.239894043
Atomization free energy at 298.15 K (kcal/mol): -1359.04016693