Molecule SMILES: OC1CNC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.1162, 1.57867, 1.11036
Dipole moment mu (Debye): 3.0886
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1027.1832
Zero-point vibrational energy (Hartree): 0.114918
Internal energy at 0 K (Hartree): -453.922251
Internal energy at 298.15 K (Hartree): -453.915022
Enthalpy at 298.15 K (Hartree): -453.914078
Free energy at 298.15 K (Hartree): -453.954476
Heat capacity at 298.15 K (cal/mol K): 27.514
Atomization energy at 0 K (kcal/mol): -1499.6668163571
Atomization energy at 298.15 K (kcal/mol): -1508.461982501
Atomization enthalpy at 298.15 K (kcal/mol): -1516.758906499
Atomization free energy at 298.15 K (kcal/mol): -1396.5030817391