Molecule SMILES: Cc1cc(nn1C)C=O
Rotational constants A, B, C (GHz): 3.69853, 1.10154, 0.85789
Dipole moment mu (Debye): 6.0302
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1315.4674
Zero-point vibrational energy (Hartree): 0.135595
Internal energy at 0 K (Hartree): -418.048558
Internal energy at 298.15 K (Hartree): -418.039581
Enthalpy at 298.15 K (Hartree): -418.038637
Free energy at 298.15 K (Hartree): -418.082718
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1715.258828469
Atomization energy at 298.15 K (kcal/mol): -1724.734841878
Atomization enthalpy at 298.15 K (kcal/mol): -1734.217757886
Atomization free energy at 298.15 K (kcal/mol): -1600.194385666