Molecule SMILES: Cc1c(=O)n(ccn1)C
Rotational constants A, B, C (GHz): 2.48866, 1.81842, 1.06445
Dipole moment mu (Debye): 3.4024
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1102.6526
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -418.077218
Internal energy at 298.15 K (Hartree): -418.068746
Enthalpy at 298.15 K (Hartree): -418.067801
Free energy at 298.15 K (Hartree): -418.110526
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1733.243236409
Atomization energy at 298.15 K (kcal/mol): -1743.036141863
Atomization enthalpy at 298.15 K (kcal/mol): -1752.518430362
Atomization free energy at 298.15 K (kcal/mol): -1617.644155938