Molecule SMILES: Cc1c(cc([nH]1)C=O)N
Rotational constants A, B, C (GHz): 3.47668, 1.07571, 0.82701
Dipole moment mu (Debye): 4.9254
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1343.7307
Zero-point vibrational energy (Hartree): 0.136112
Internal energy at 0 K (Hartree): -418.063555
Internal energy at 298.15 K (Hartree): -418.054404
Enthalpy at 298.15 K (Hartree): -418.05346
Free energy at 298.15 K (Hartree): -418.09751
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1724.669580942
Atomization energy at 298.15 K (kcal/mol): -1734.036407785
Atomization enthalpy at 298.15 K (kcal/mol): -1743.519323793
Atomization free energy at 298.15 K (kcal/mol): -1609.476498794