Molecule SMILES: CC(=O)c1cn[nH]n1
Rotational constants A, B, C (GHz): 5.05805, 1.60252, 1.22612
Dipole moment mu (Debye): 2.8941
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 912.4895
Zero-point vibrational energy (Hartree): 0.096953
Internal energy at 0 K (Hartree): -394.80808
Internal energy at 298.15 K (Hartree): -394.801057
Enthalpy at 298.15 K (Hartree): -394.800113
Free energy at 298.15 K (Hartree): -394.839939
Heat capacity at 298.15 K (cal/mol K): 24.523
Atomization energy at 0 K (kcal/mol): -1319.943218685
Atomization energy at 298.15 K (kcal/mol): -1327.089918686
Atomization enthalpy at 298.15 K (kcal/mol): -1334.201478183
Atomization free energy at 298.15 K (kcal/mol): -1232.310331817