Molecule SMILES: c1(nnon1)N(=O)=O
Rotational constants A, B, C (GHz): 5.74297, 1.75406, 1.34367
Dipole moment mu (Debye): 1.2847
Isotropic polarizability alpha (Bohr^3): 44.83
HOMO energy (Hartree): -0.336
LUMO energy (Hartree): -0.1356
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 772.3848
Zero-point vibrational energy (Hartree): 0.035547
Internal energy at 0 K (Hartree): -482.546002
Internal energy at 298.15 K (Hartree): -482.540123
Enthalpy at 298.15 K (Hartree): -482.539178
Free energy at 298.15 K (Hartree): -482.577188
Heat capacity at 298.15 K (cal/mol K): 19.569
Atomization energy at 0 K (kcal/mol): -734.216277941
Atomization energy at 298.15 K (kcal/mol): -737.636201991
Atomization enthalpy at 298.15 K (kcal/mol): -741.782153954
Atomization free energy at 298.15 K (kcal/mol): -678.768327683