Molecule SMILES: CCC(=O)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.61849, 0.99595, 0.82753
Dipole moment mu (Debye): 2.7699
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1341.9146
Zero-point vibrational energy (Hartree): 0.125373
Internal energy at 0 K (Hartree): -434.097261
Internal energy at 298.15 K (Hartree): -434.088872
Enthalpy at 298.15 K (Hartree): -434.087927
Free energy at 298.15 K (Hartree): -434.131404
Heat capacity at 298.15 K (cal/mol K): 29.43
Atomization energy at 0 K (kcal/mol): -1597.216227952
Atomization energy at 298.15 K (kcal/mol): -1606.1720364
Atomization enthalpy at 298.15 K (kcal/mol): -1615.061328894
Atomization free energy at 298.15 K (kcal/mol): -1488.518491463