Molecule SMILES: c1c(nno1)CC#N
Rotational constants A, B, C (GHz): 6.51217, 1.32808, 1.11064
Dipole moment mu (Debye): 0.8884
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 948.9942
Zero-point vibrational energy (Hartree): 0.072311
Internal energy at 0 K (Hartree): -393.568277
Internal energy at 298.15 K (Hartree): -393.561676
Enthalpy at 298.15 K (Hartree): -393.560732
Free energy at 298.15 K (Hartree): -393.600102
Heat capacity at 298.15 K (cal/mol K): 22.765
Atomization energy at 0 K (kcal/mol): -1169.8072978721
Atomization energy at 298.15 K (kcal/mol): -1175.441701183
Atomization enthalpy at 298.15 K (kcal/mol): -1181.36726867
Atomization free energy at 298.15 K (kcal/mol): -1095.52403747