Molecule SMILES: CC(=O)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.95955, 1.54313, 1.18559
Dipole moment mu (Debye): 1.7328
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 949.8512
Zero-point vibrational energy (Hartree): 0.108695
Internal energy at 0 K (Hartree): -378.767574
Internal energy at 298.15 K (Hartree): -378.760415
Enthalpy at 298.15 K (Hartree): -378.75947
Free energy at 298.15 K (Hartree): -378.799439
Heat capacity at 298.15 K (cal/mol K): 25.621
Atomization energy at 0 K (kcal/mol): -1443.1295104751
Atomization energy at 298.15 K (kcal/mol): -1451.080049505
Atomization enthalpy at 298.15 K (kcal/mol): -1458.783977498
Atomization free energy at 298.15 K (kcal/mol): -1349.123014694