Molecule SMILES: Cn1cnc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.5312, 1.16387, 0.93147
Dipole moment mu (Debye): 7.2675
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1164.6902
Zero-point vibrational energy (Hartree): 0.089987
Internal energy at 0 K (Hartree): -485.996811
Internal energy at 298.15 K (Hartree): -485.989191
Enthalpy at 298.15 K (Hartree): -485.988247
Free energy at 298.15 K (Hartree): -486.030246
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1249.245544709
Atomization energy at 298.15 K (kcal/mol): -1256.016994328
Atomization enthalpy at 298.15 K (kcal/mol): -1263.127926316
Atomization free energy at 298.15 K (kcal/mol): -1159.595843915