Molecule SMILES: CC(=O)c1cnncn1
Rotational constants A, B, C (GHz): 3.94695, 1.26892, 0.96588
Dipole moment mu (Debye): 2.7668
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.106
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 1135.2706
Zero-point vibrational energy (Hartree): 0.101096
Internal energy at 0 K (Hartree): -432.892788
Internal energy at 298.15 K (Hartree): -432.88509
Enthalpy at 298.15 K (Hartree): -432.884146
Free energy at 298.15 K (Hartree): -432.925733
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1469.250200109
Atomization energy at 298.15 K (kcal/mol): -1476.862511788
Atomization enthalpy at 298.15 K (kcal/mol): -1484.566439781
Atomization free energy at 298.15 K (kcal/mol): -1373.17166961