Molecule SMILES: Cn1cc(nn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.79525, 1.1058, 0.90375
Dipole moment mu (Debye): 6.7849
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1192.7068
Zero-point vibrational energy (Hartree): 0.089311
Internal energy at 0 K (Hartree): -485.975157
Internal energy at 298.15 K (Hartree): -485.967476
Enthalpy at 298.15 K (Hartree): -485.966532
Free energy at 298.15 K (Hartree): -486.008516
Heat capacity at 298.15 K (cal/mol K): 26.338
Atomization energy at 0 K (kcal/mol): -1235.657464823
Atomization energy at 298.15 K (kcal/mol): -1242.390636393
Atomization enthalpy at 298.15 K (kcal/mol): -1249.501568381
Atomization free energy at 298.15 K (kcal/mol): -1145.960073345