Molecule SMILES: c1cc(n2c1CC2)C=O
Rotational constants A, B, C (GHz): 3.6829, 1.29253, 0.96853
Dipole moment mu (Debye): 5.295
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1160.8515
Zero-point vibrational energy (Hartree): 0.126048
Internal energy at 0 K (Hartree): -400.768993
Internal energy at 298.15 K (Hartree): -400.761537
Enthalpy at 298.15 K (Hartree): -400.760593
Free energy at 298.15 K (Hartree): -400.801429
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1688.7760661421
Atomization energy at 298.15 K (kcal/mol): -1698.318595505
Atomization enthalpy at 298.15 K (kcal/mol): -1707.208515508
Atomization free energy at 298.15 K (kcal/mol): -1579.6233856281