Molecule SMILES: CN1C2C3C1C2C3=NO
Rotational constants A, B, C (GHz): 6.42901, 0.97157, 0.93601
Dipole moment mu (Debye): 1.171
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1260.6905
Zero-point vibrational energy (Hartree): 0.134955
Internal energy at 0 K (Hartree): -417.851891
Internal energy at 298.15 K (Hartree): -417.844105
Enthalpy at 298.15 K (Hartree): -417.843161
Free energy at 298.15 K (Hartree): -417.883982
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1591.8485159661
Atomization energy at 298.15 K (kcal/mol): -1602.0718925941
Atomization enthalpy at 298.15 K (kcal/mol): -1611.554808602
Atomization free energy at 298.15 K (kcal/mol): -1475.4857570421