Molecule SMILES: CN1C2C3C2C(=NO)C13
Rotational constants A, B, C (GHz): 2.8967, 1.55074, 1.24088
Dipole moment mu (Debye): 0.9927
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1030.6849
Zero-point vibrational energy (Hartree): 0.135344
Internal energy at 0 K (Hartree): -417.883223
Internal energy at 298.15 K (Hartree): -417.875413
Enthalpy at 298.15 K (Hartree): -417.874469
Free energy at 298.15 K (Hartree): -417.915338
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1611.509627954
Atomization energy at 298.15 K (kcal/mol): -1621.717944366
Atomization enthalpy at 298.15 K (kcal/mol): -1631.200860374
Atomization free energy at 298.15 K (kcal/mol): -1495.1619292461