Molecule SMILES: c1c([nH]cn1)CC=O
Rotational constants A, B, C (GHz): 5.49044, 1.47456, 1.17884
Dipole moment mu (Debye): 3.4522
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 948.8085
Zero-point vibrational energy (Hartree): 0.108528
Internal energy at 0 K (Hartree): -378.770645
Internal energy at 298.15 K (Hartree): -378.763688
Enthalpy at 298.15 K (Hartree): -378.762744
Free energy at 298.15 K (Hartree): -378.802769
Heat capacity at 298.15 K (cal/mol K): 24.825
Atomization energy at 0 K (kcal/mol): -1445.0565906141
Atomization energy at 298.15 K (kcal/mol): -1453.133886462
Atomization enthalpy at 298.15 K (kcal/mol): -1460.838441964
Atomization free energy at 298.15 K (kcal/mol): -1351.2126196641