Molecule SMILES: CN1C2C=CC(=NO)C12
Rotational constants A, B, C (GHz): 3.12825, 1.30447, 1.16683
Dipole moment mu (Debye): 1.2152
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1100.4703
Zero-point vibrational energy (Hartree): 0.136153
Internal energy at 0 K (Hartree): -417.940331
Internal energy at 298.15 K (Hartree): -417.93236
Enthalpy at 298.15 K (Hartree): -417.931416
Free energy at 298.15 K (Hartree): -417.972648
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1647.3454119261
Atomization energy at 298.15 K (kcal/mol): -1657.4526993891
Atomization enthalpy at 298.15 K (kcal/mol): -1666.935615397
Atomization free energy at 298.15 K (kcal/mol): -1531.124470036