Molecule SMILES: Cc1cc2c(o1)nc[nH]2
Rotational constants A, B, C (GHz): 5.26751, 1.30239, 1.05103
Dipole moment mu (Debye): 3.9603
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1087.6982
Zero-point vibrational energy (Hartree): 0.115428
Internal energy at 0 K (Hartree): -416.85508
Internal energy at 298.15 K (Hartree): -416.847998
Enthalpy at 298.15 K (Hartree): -416.847053
Free energy at 298.15 K (Hartree): -416.886512
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1594.1922620811
Atomization energy at 298.15 K (kcal/mol): -1603.0802995571
Atomization enthalpy at 298.15 K (kcal/mol): -1611.3765960461
Atomization free energy at 298.15 K (kcal/mol): -1490.786936498