Molecule SMILES: CC(=O)c1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 2.76191, 1.54497, 0.99752
Dipole moment mu (Debye): 3.546
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1131.1412
Zero-point vibrational energy (Hartree): 0.125325
Internal energy at 0 K (Hartree): -434.141095
Internal energy at 298.15 K (Hartree): -434.132534
Enthalpy at 298.15 K (Hartree): -434.131589
Free energy at 298.15 K (Hartree): -434.174334
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1624.7224574581
Atomization energy at 298.15 K (kcal/mol): -1633.5703343581
Atomization enthalpy at 298.15 K (kcal/mol): -1642.459626852
Atomization free energy at 298.15 K (kcal/mol): -1515.457452833