Molecule SMILES: Cc1nc2cc[nH]c2o1
Rotational constants A, B, C (GHz): 5.2568, 1.31319, 1.05763
Dipole moment mu (Debye): 2.9772
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1084.941
Zero-point vibrational energy (Hartree): 0.114736
Internal energy at 0 K (Hartree): -416.851734
Internal energy at 298.15 K (Hartree): -416.844385
Enthalpy at 298.15 K (Hartree): -416.843441
Free energy at 298.15 K (Hartree): -416.883496
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1592.092616967
Atomization energy at 298.15 K (kcal/mol): -1600.81310954
Atomization enthalpy at 298.15 K (kcal/mol): -1609.110033538
Atomization free energy at 298.15 K (kcal/mol): -1488.894369354