Molecule SMILES: Cn1cc2c(c1)onn2
Rotational constants A, B, C (GHz): 5.35701, 1.28262, 1.0417
Dipole moment mu (Debye): 6.0961
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1071.1993
Zero-point vibrational energy (Hartree): 0.10197
Internal energy at 0 K (Hartree): -432.84462
Internal energy at 298.15 K (Hartree): -432.837373
Enthalpy at 298.15 K (Hartree): -432.836429
Free energy at 298.15 K (Hartree): -432.876988
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1439.024346597
Atomization energy at 298.15 K (kcal/mol): -1446.919664835
Atomization enthalpy at 298.15 K (kcal/mol): -1454.623592828
Atomization free energy at 298.15 K (kcal/mol): -1342.583743405