Molecule SMILES: CC1=CC(=NO)C(=N)N1
Rotational constants A, B, C (GHz): 3.55627, 1.19701, 0.9008
Dipole moment mu (Debye): 3.6273
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1244.8859
Zero-point vibrational energy (Hartree): 0.123886
Internal energy at 0 K (Hartree): -434.05008
Internal energy at 298.15 K (Hartree): -434.041326
Enthalpy at 298.15 K (Hartree): -434.040382
Free energy at 298.15 K (Hartree): -434.083437
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1567.609725823
Atomization energy at 298.15 K (kcal/mol): -1576.3364934861
Atomization enthalpy at 298.15 K (kcal/mol): -1585.2264134891
Atomization free energy at 298.15 K (kcal/mol): -1458.4187672601