Molecule SMILES: CN=C1ON=CN=C1
Rotational constants A, B, C (GHz): 5.24453, 1.69298, 1.29007
Dipole moment mu (Debye): 0.3153
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 887.9636
Zero-point vibrational energy (Hartree): 0.095377
Internal energy at 0 K (Hartree): -394.744813
Internal energy at 298.15 K (Hartree): -394.737739
Enthalpy at 298.15 K (Hartree): -394.736795
Free energy at 298.15 K (Hartree): -394.77676
Heat capacity at 298.15 K (cal/mol K): 24.695
Atomization energy at 0 K (kcal/mol): -1280.242606782
Atomization energy at 298.15 K (kcal/mol): -1287.357303824
Atomization enthalpy at 298.15 K (kcal/mol): -1294.468863321
Atomization free energy at 298.15 K (kcal/mol): -1192.664940706