Molecule SMILES: Cc1c(cc([nH]1)N)C=O
Rotational constants A, B, C (GHz): 2.4339, 1.3279, 0.86614
Dipole moment mu (Debye): 5.4453
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1290.7876
Zero-point vibrational energy (Hartree): 0.136302
Internal energy at 0 K (Hartree): -418.06497
Internal energy at 298.15 K (Hartree): -418.055846
Enthalpy at 298.15 K (Hartree): -418.054901
Free energy at 298.15 K (Hartree): -418.099037
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1725.5575061771
Atomization energy at 298.15 K (kcal/mol): -1734.941275763
Atomization enthalpy at 298.15 K (kcal/mol): -1744.423564262
Atomization free energy at 298.15 K (kcal/mol): -1610.434705037