Molecule SMILES: Cc1c(ncn1C)C=O
Rotational constants A, B, C (GHz): 3.32751, 1.23825, 0.91275
Dipole moment mu (Debye): 7.6553
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1241.4191
Zero-point vibrational energy (Hartree): 0.135876
Internal energy at 0 K (Hartree): -418.064409
Internal energy at 298.15 K (Hartree): -418.055492
Enthalpy at 298.15 K (Hartree): -418.054547
Free energy at 298.15 K (Hartree): -418.098298
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1725.205473628
Atomization energy at 298.15 K (kcal/mol): -1734.7191375771
Atomization enthalpy at 298.15 K (kcal/mol): -1744.201426076
Atomization free energy at 298.15 K (kcal/mol): -1609.970975886