Molecule SMILES: CN=CNc1ccno1
Rotational constants A, B, C (GHz): 4.86557, 0.93936, 0.7912
Dipole moment mu (Debye): 5.0057
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1408.4726
Zero-point vibrational energy (Hartree): 0.124384
Internal energy at 0 K (Hartree): -434.054179
Internal energy at 298.15 K (Hartree): -434.045698
Enthalpy at 298.15 K (Hartree): -434.044753
Free energy at 298.15 K (Hartree): -434.088459
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1570.181885214
Atomization energy at 298.15 K (kcal/mol): -1579.0799628341
Atomization enthalpy at 298.15 K (kcal/mol): -1587.969255328
Atomization free energy at 298.15 K (kcal/mol): -1461.570117458