Molecule SMILES: Cc1cc(on1)NC=O
Rotational constants A, B, C (GHz): 5.78183, 0.94749, 0.81822
Dipole moment mu (Debye): 5.9532
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1343.8861
Zero-point vibrational energy (Hartree): 0.112247
Internal energy at 0 K (Hartree): -453.967566
Internal energy at 298.15 K (Hartree): -453.959188
Enthalpy at 298.15 K (Hartree): -453.958244
Free energy at 298.15 K (Hartree): -454.001664
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1528.102386692
Atomization energy at 298.15 K (kcal/mol): -1536.176544995
Atomization enthalpy at 298.15 K (kcal/mol): -1544.473468993
Atomization free energy at 298.15 K (kcal/mol): -1426.113976431