Molecule SMILES: Cc1cc2cnoc2[nH]1
Rotational constants A, B, C (GHz): 5.30175, 1.25016, 1.01804
Dipole moment mu (Debye): 4.0995
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1112.5056
Zero-point vibrational energy (Hartree): 0.114673
Internal energy at 0 K (Hartree): -416.81729
Internal energy at 298.15 K (Hartree): -416.810076
Enthalpy at 298.15 K (Hartree): -416.809132
Free energy at 298.15 K (Hartree): -416.84881
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1570.4786969711
Atomization energy at 298.15 K (kcal/mol): -1579.283903259
Atomization enthalpy at 298.15 K (kcal/mol): -1587.580827257
Atomization free energy at 298.15 K (kcal/mol): -1467.1285921801