Molecule SMILES: c1concc1=NO
Rotational constants A, B, C (GHz): 5.24842, 1.60485, 1.22904
Dipole moment mu (Debye): 1.7744
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 886.0599
Zero-point vibrational energy (Hartree): 0.084181
Internal energy at 0 K (Hartree): -414.586179
Internal energy at 298.15 K (Hartree): -414.579681
Enthalpy at 298.15 K (Hartree): -414.578737
Free energy at 298.15 K (Hartree): -414.616878
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1192.969282571
Atomization energy at 298.15 K (kcal/mol): -1199.556872053
Atomization enthalpy at 298.15 K (kcal/mol): -1206.075435545
Atomization free energy at 298.15 K (kcal/mol): -1111.346049396