Molecule SMILES: CNc1coccc1=O
Rotational constants A, B, C (GHz): 2.68298, 1.51878, 0.97721
Dipole moment mu (Debye): 2.8054
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1157.5611
Zero-point vibrational energy (Hartree): 0.125524
Internal energy at 0 K (Hartree): -437.928421
Internal energy at 298.15 K (Hartree): -437.920333
Enthalpy at 298.15 K (Hartree): -437.919388
Free energy at 298.15 K (Hartree): -437.961261
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1652.1427182311
Atomization energy at 298.15 K (kcal/mol): -1661.288034397
Atomization enthalpy at 298.15 K (kcal/mol): -1670.177326891
Atomization free energy at 298.15 K (kcal/mol): -1542.987527681