Molecule SMILES: Cc1nnn(n1)C(=O)C
Rotational constants A, B, C (GHz): 4.36929, 1.13947, 0.91397
Dipole moment mu (Debye): 0.8813
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1235.3711
Zero-point vibrational energy (Hartree): 0.11145
Internal energy at 0 K (Hartree): -450.145628
Internal energy at 298.15 K (Hartree): -450.137012
Enthalpy at 298.15 K (Hartree): -450.136068
Free energy at 298.15 K (Hartree): -450.179879
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1478.962784411
Atomization energy at 298.15 K (kcal/mol): -1486.886968063
Atomization enthalpy at 298.15 K (kcal/mol): -1495.183892061
Atomization free energy at 298.15 K (kcal/mol): -1376.7101928611