Molecule SMILES: CN=CNc1cnon1
Rotational constants A, B, C (GHz): 4.88244, 0.92294, 0.77995
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1393.7213
Zero-point vibrational energy (Hartree): 0.112937
Internal energy at 0 K (Hartree): -450.08474
Internal energy at 298.15 K (Hartree): -450.076623
Enthalpy at 298.15 K (Hartree): -450.075679
Free energy at 298.15 K (Hartree): -450.118132
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1440.755016419
Atomization energy at 298.15 K (kcal/mol): -1448.992327062
Atomization enthalpy at 298.15 K (kcal/mol): -1457.28925106
Atomization free energy at 298.15 K (kcal/mol): -1337.963394638