Molecule SMILES: Cn1c(ccn1)N(=O)=O
Rotational constants A, B, C (GHz): 2.90434, 1.6577, 1.06235
Dipole moment mu (Debye): 2.2392
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1038.2456
Zero-point vibrational energy (Hartree): 0.101942
Internal energy at 0 K (Hartree): -469.940117
Internal energy at 298.15 K (Hartree): -469.932598
Enthalpy at 298.15 K (Hartree): -469.931654
Free energy at 298.15 K (Hartree): -469.972685
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1362.273720807
Atomization energy at 298.15 K (kcal/mol): -1369.997729088
Atomization enthalpy at 298.15 K (kcal/mol): -1377.701657081
Atomization free energy at 298.15 K (kcal/mol): -1265.702595743