Molecule SMILES: Cc1c(n[nH]c(=O)n1)C
Rotational constants A, B, C (GHz): 3.03874, 1.44723, 0.99236
Dipole moment mu (Debye): 4.836
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1150.4675
Zero-point vibrational energy (Hartree): 0.12476
Internal energy at 0 K (Hartree): -434.116745
Internal energy at 298.15 K (Hartree): -434.10853
Enthalpy at 298.15 K (Hartree): -434.107586
Free energy at 298.15 K (Hartree): -434.149597
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1609.442613308
Atomization energy at 298.15 K (kcal/mol): -1618.507608322
Atomization enthalpy at 298.15 K (kcal/mol): -1627.397528325
Atomization free energy at 298.15 K (kcal/mol): -1499.9347627