Molecule SMILES: c1(c(non1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.92441, 1.65532, 1.05807
Dipole moment mu (Debye): 3.5683
Isotropic polarizability alpha (Bohr^3): 57.97
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.1168
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 992.6783
Zero-point vibrational energy (Hartree): 0.065376
Internal energy at 0 K (Hartree): -521.866339
Internal energy at 298.15 K (Hartree): -521.859193
Enthalpy at 298.15 K (Hartree): -521.858249
Free energy at 298.15 K (Hartree): -521.898383
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1031.039957612
Atomization energy at 298.15 K (kcal/mol): -1036.3311135
Atomization enthalpy at 298.15 K (kcal/mol): -1042.256053478
Atomization free energy at 298.15 K (kcal/mol): -953.632329899