Molecule SMILES: CCC(=O)c1ncno1
Rotational constants A, B, C (GHz): 4.54508, 1.03931, 0.85471
Dipole moment mu (Debye): 1.6893
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1296.3263
Zero-point vibrational energy (Hartree): 0.111767
Internal energy at 0 K (Hartree): -453.960794
Internal energy at 298.15 K (Hartree): -453.952474
Enthalpy at 298.15 K (Hartree): -453.95153
Free energy at 298.15 K (Hartree): -453.995058
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1523.8528957441
Atomization energy at 298.15 K (kcal/mol): -1531.963449569
Atomization enthalpy at 298.15 K (kcal/mol): -1540.260373567
Atomization free energy at 298.15 K (kcal/mol): -1421.968651977