Molecule SMILES: Cc1nn(c(=O)n1C)C
Rotational constants A, B, C (GHz): 2.5027, 1.64334, 1.01091
Dipole moment mu (Debye): 2.9604
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1173.5279
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -435.326509
Internal energy at 298.15 K (Hartree): -435.316988
Enthalpy at 298.15 K (Hartree): -435.316044
Free energy at 298.15 K (Hartree): -435.360911
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1740.72879127
Atomization energy at 298.15 K (kcal/mol): -1750.751365018
Atomization enthalpy at 298.15 K (kcal/mol): -1760.827277031
Atomization free energy at 298.15 K (kcal/mol): -1618.82261784