Molecule SMILES: Cc1cc(n(n1)C=O)C
Rotational constants A, B, C (GHz): 2.40403, 1.46098, 0.91912
Dipole moment mu (Debye): 4.7839
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1249.0657
Zero-point vibrational energy (Hartree): 0.135622
Internal energy at 0 K (Hartree): -418.060953
Internal energy at 298.15 K (Hartree): -418.052192
Enthalpy at 298.15 K (Hartree): -418.051248
Free energy at 298.15 K (Hartree): -418.094482
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1723.036802524
Atomization energy at 298.15 K (kcal/mol): -1732.648357877
Atomization enthalpy at 298.15 K (kcal/mol): -1742.131273885
Atomization free energy at 298.15 K (kcal/mol): -1607.5764015421