Molecule SMILES: Cc1c(onn1)CC=O
Rotational constants A, B, C (GHz): 2.96597, 1.12455, 0.88498
Dipole moment mu (Debye): 2.4032
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1263.3589
Zero-point vibrational energy (Hartree): 0.110011
Internal energy at 0 K (Hartree): -453.939744
Internal energy at 298.15 K (Hartree): -453.930968
Enthalpy at 298.15 K (Hartree): -453.930024
Free energy at 298.15 K (Hartree): -453.975083
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1510.6438312941
Atomization energy at 298.15 K (kcal/mol): -1518.4682410151
Atomization enthalpy at 298.15 K (kcal/mol): -1526.7651650131
Atomization free energy at 298.15 K (kcal/mol): -1409.434159702