Molecule SMILES: c1(c(onn1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.93653, 1.68306, 1.07018
Dipole moment mu (Debye): 3.9749
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.1119
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 983.2948
Zero-point vibrational energy (Hartree): 0.065
Internal energy at 0 K (Hartree): -521.884172
Internal energy at 298.15 K (Hartree): -521.876899
Enthalpy at 298.15 K (Hartree): -521.875955
Free energy at 298.15 K (Hartree): -521.916199
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1042.230325609
Atomization energy at 298.15 K (kcal/mol): -1047.441787854
Atomization enthalpy at 298.15 K (kcal/mol): -1053.366727832
Atomization free energy at 298.15 K (kcal/mol): -964.812030243