Molecule SMILES: CC1=CC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.35511, 1.27196, 0.92761
Dipole moment mu (Debye): 4.405
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1167.1375
Zero-point vibrational energy (Hartree): 0.088318
Internal energy at 0 K (Hartree): -452.774127
Internal energy at 298.15 K (Hartree): -452.766293
Enthalpy at 298.15 K (Hartree): -452.765349
Free energy at 298.15 K (Hartree): -452.806728
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1407.0602931551
Atomization energy at 298.15 K (kcal/mol): -1413.6987108661
Atomization enthalpy at 298.15 K (kcal/mol): -1420.8096428541
Atomization free energy at 298.15 K (kcal/mol): -1317.5034636931