Molecule SMILES: Cc1c(cn(n1)C)C=O
Rotational constants A, B, C (GHz): 2.46161, 1.36254, 0.8868
Dipole moment mu (Debye): 3.0537
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1279.5822
Zero-point vibrational energy (Hartree): 0.135865
Internal energy at 0 K (Hartree): -418.054345
Internal energy at 298.15 K (Hartree): -418.04532
Enthalpy at 298.15 K (Hartree): -418.044376
Free energy at 298.15 K (Hartree): -418.088747
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1718.8902230521
Atomization energy at 298.15 K (kcal/mol): -1728.336116029
Atomization enthalpy at 298.15 K (kcal/mol): -1737.819032037
Atomization free energy at 298.15 K (kcal/mol): -1603.977637427