Molecule SMILES: Cc1c(=NO)cn[nH]n1
Rotational constants A, B, C (GHz): 2.52679, 1.61708, 0.99202
Dipole moment mu (Debye): 0.4922
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1117.6293
Zero-point vibrational energy (Hartree): 0.11316
Internal energy at 0 K (Hartree): -450.070358
Internal energy at 298.15 K (Hartree): -450.062165
Enthalpy at 298.15 K (Hartree): -450.06122
Free energy at 298.15 K (Hartree): -450.10312
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1431.730181981
Atomization energy at 298.15 K (kcal/mol): -1439.91980194
Atomization enthalpy at 298.15 K (kcal/mol): -1448.216098429
Atomization free energy at 298.15 K (kcal/mol): -1328.54322953