Molecule SMILES: Cn1nc(nn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.73829, 1.16152, 0.9384
Dipole moment mu (Debye): 5.7268
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1143.0941
Zero-point vibrational energy (Hartree): 0.077518
Internal energy at 0 K (Hartree): -502.012023
Internal energy at 298.15 K (Hartree): -502.004508
Enthalpy at 298.15 K (Hartree): -502.003564
Free energy at 298.15 K (Hartree): -502.045429
Heat capacity at 298.15 K (cal/mol K): 25.232
Atomization energy at 0 K (kcal/mol): -1110.187040273
Atomization energy at 298.15 K (kcal/mol): -1116.135198084
Atomization enthalpy at 298.15 K (kcal/mol): -1122.653134067
Atomization free energy at 298.15 K (kcal/mol): -1026.896515685