Molecule SMILES: CN=CNc1nnon1
Rotational constants A, B, C (GHz): 5.28288, 0.91128, 0.78096
Dipole moment mu (Debye): 4.4226
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1383.8709
Zero-point vibrational energy (Hartree): 0.100217
Internal energy at 0 K (Hartree): -466.123515
Internal energy at 298.15 K (Hartree): -466.115394
Enthalpy at 298.15 K (Hartree): -466.11445
Free energy at 298.15 K (Hartree): -466.157079
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1316.48250655
Atomization energy at 298.15 K (kcal/mol): -1323.828126904
Atomization enthalpy at 298.15 K (kcal/mol): -1331.532054897
Atomization free energy at 298.15 K (kcal/mol): -1220.176190284