Molecule SMILES: c1c[nH]c(cc1=NO)N
Rotational constants A, B, C (GHz): 3.8188, 1.11681, 0.8659
Dipole moment mu (Debye): 4.3549
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1265.5883
Zero-point vibrational energy (Hartree): 0.126258
Internal energy at 0 K (Hartree): -434.058691
Internal energy at 298.15 K (Hartree): -434.050463
Enthalpy at 298.15 K (Hartree): -434.049519
Free energy at 298.15 K (Hartree): -434.091064
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1573.013205822
Atomization energy at 298.15 K (kcal/mol): -1582.070043219
Atomization enthalpy at 298.15 K (kcal/mol): -1590.959963222
Atomization free energy at 298.15 K (kcal/mol): -1463.2047784031