Molecule SMILES: Cc1cc2c(o1)nno2
Rotational constants A, B, C (GHz): 5.32034, 1.30855, 1.05715
Dipole moment mu (Debye): 4.9498
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1049.6502
Zero-point vibrational energy (Hartree): 0.089334
Internal energy at 0 K (Hartree): -452.72521
Internal energy at 298.15 K (Hartree): -452.71823
Enthalpy at 298.15 K (Hartree): -452.717286
Free energy at 298.15 K (Hartree): -452.756676
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1376.3644354021
Atomization energy at 298.15 K (kcal/mol): -1383.5387457991
Atomization enthalpy at 298.15 K (kcal/mol): -1390.6496777871
Atomization free energy at 298.15 K (kcal/mol): -1286.0953832251