Molecule SMILES: Cc1c2c(cno2)[nH]n1
Rotational constants A, B, C (GHz): 3.44199, 1.64927, 1.12277
Dipole moment mu (Debye): 2.6557
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1005.3661
Zero-point vibrational energy (Hartree): 0.103382
Internal energy at 0 K (Hartree): -432.851509
Internal energy at 298.15 K (Hartree): -432.844492
Enthalpy at 298.15 K (Hartree): -432.843547
Free energy at 298.15 K (Hartree): -432.883037
Heat capacity at 298.15 K (cal/mol K): 26.315
Atomization energy at 0 K (kcal/mol): -1443.347256098
Atomization energy at 298.15 K (kcal/mol): -1451.386901406
Atomization enthalpy at 298.15 K (kcal/mol): -1459.09020189
Atomization free energy at 298.15 K (kcal/mol): -1346.379545346