Molecule SMILES: Cc1c[nH]ccc1=NO
Rotational constants A, B, C (GHz): 2.46483, 1.56225, 0.96181
Dipole moment mu (Debye): 3.8013
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1178.3214
Zero-point vibrational energy (Hartree): 0.137165
Internal energy at 0 K (Hartree): -418.008742
Internal energy at 298.15 K (Hartree): -418.000303
Enthalpy at 298.15 K (Hartree): -417.999359
Free energy at 298.15 K (Hartree): -418.041371
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1690.273930125
Atomization energy at 298.15 K (kcal/mol): -1700.087543376
Atomization enthalpy at 298.15 K (kcal/mol): -1709.570459384
Atomization free energy at 298.15 K (kcal/mol): -1574.2487710431