Molecule SMILES: Cc1c(c(on1)N)C=O
Rotational constants A, B, C (GHz): 2.43545, 1.65936, 0.99303
Dipole moment mu (Debye): 0.4308
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1121.6907
Zero-point vibrational energy (Hartree): 0.111795
Internal energy at 0 K (Hartree): -453.977536
Internal energy at 298.15 K (Hartree): -453.968887
Enthalpy at 298.15 K (Hartree): -453.967943
Free energy at 298.15 K (Hartree): -454.01096
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1534.358651422
Atomization energy at 298.15 K (kcal/mol): -1542.262754786
Atomization enthalpy at 298.15 K (kcal/mol): -1550.559678784
Atomization free energy at 298.15 K (kcal/mol): -1431.947300095