Molecule SMILES: Cc1cc(=O)nc(o1)C
Rotational constants A, B, C (GHz): 2.00018, 1.84217, 0.97051
Dipole moment mu (Debye): 5.7051
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1179.3382
Zero-point vibrational energy (Hartree): 0.12345
Internal energy at 0 K (Hartree): -437.957748
Internal energy at 298.15 K (Hartree): -437.94925
Enthalpy at 298.15 K (Hartree): -437.948306
Free energy at 298.15 K (Hartree): -437.991172
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1670.545674674
Atomization energy at 298.15 K (kcal/mol): -1679.43371215
Atomization enthalpy at 298.15 K (kcal/mol): -1688.3236321531
Atomization free energy at 298.15 K (kcal/mol): -1561.7569493801