Molecule SMILES: c1c(onn1)CC=O
Rotational constants A, B, C (GHz): 6.64955, 1.16738, 1.08576
Dipole moment mu (Debye): 2.277
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1015.531
Zero-point vibrational energy (Hartree): 0.082391
Internal energy at 0 K (Hartree): -414.642531
Internal energy at 298.15 K (Hartree): -414.635495
Enthalpy at 298.15 K (Hartree): -414.634551
Free energy at 298.15 K (Hartree): -414.675178
Heat capacity at 298.15 K (cal/mol K): 23.878
Atomization energy at 0 K (kcal/mol): -1228.3306697391
Atomization energy at 298.15 K (kcal/mol): -1234.580659379
Atomization enthalpy at 298.15 K (kcal/mol): -1241.099222871
Atomization free energy at 298.15 K (kcal/mol): -1147.929824096