Molecule SMILES: Cc1cc2c([nH]1)cno2
Rotational constants A, B, C (GHz): 5.31732, 1.24701, 1.01652
Dipole moment mu (Debye): 5.3169
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1112.8693
Zero-point vibrational energy (Hartree): 0.114751
Internal energy at 0 K (Hartree): -416.81776
Internal energy at 298.15 K (Hartree): -416.810499
Enthalpy at 298.15 K (Hartree): -416.809555
Free energy at 298.15 K (Hartree): -416.849501
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1570.7736262011
Atomization energy at 298.15 K (kcal/mol): -1579.5493395661
Atomization enthalpy at 298.15 K (kcal/mol): -1587.846263564
Atomization free energy at 298.15 K (kcal/mol): -1467.562200899