Molecule SMILES: Cc1c(=NO)cc[nH]n1
Rotational constants A, B, C (GHz): 2.54371, 1.57888, 0.98003
Dipole moment mu (Debye): 2.4054
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1144.441
Zero-point vibrational energy (Hartree): 0.125153
Internal energy at 0 K (Hartree): -434.040915
Internal energy at 298.15 K (Hartree): -434.032651
Enthalpy at 298.15 K (Hartree): -434.031707
Free energy at 298.15 K (Hartree): -434.073524
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1561.858605838
Atomization energy at 298.15 K (kcal/mol): -1570.892852911
Atomization enthalpy at 298.15 K (kcal/mol): -1579.782772914
Atomization free energy at 298.15 K (kcal/mol): -1452.198270543