Molecule SMILES: CC(=O)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.98191, 1.59375, 1.21659
Dipole moment mu (Debye): 0.2815
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 932.7586
Zero-point vibrational energy (Hartree): 0.108685
Internal energy at 0 K (Hartree): -378.790436
Internal energy at 298.15 K (Hartree): -378.783244
Enthalpy at 298.15 K (Hartree): -378.7823
Free energy at 298.15 K (Hartree): -378.822493
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1457.4756212331
Atomization energy at 298.15 K (kcal/mol): -1465.405452466
Atomization enthalpy at 298.15 K (kcal/mol): -1473.110007968
Atomization free energy at 298.15 K (kcal/mol): -1363.58960718