Molecule SMILES: Cc1cc(no1)NC=O
Rotational constants A, B, C (GHz): 3.95863, 1.06406, 0.84304
Dipole moment mu (Debye): 0.2533
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1297.236
Zero-point vibrational energy (Hartree): 0.112826
Internal energy at 0 K (Hartree): -453.977655
Internal energy at 298.15 K (Hartree): -453.96944
Enthalpy at 298.15 K (Hartree): -453.968496
Free energy at 298.15 K (Hartree): -454.011192
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1534.4333249931
Atomization energy at 298.15 K (kcal/mol): -1542.6097672631
Atomization enthalpy at 298.15 K (kcal/mol): -1550.9066912611
Atomization free energy at 298.15 K (kcal/mol): -1432.092882183