Molecule SMILES: Cc1nc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 4.02197, 1.98717, 1.34099
Dipole moment mu (Debye): 4.114
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 854.64
Zero-point vibrational energy (Hartree): 0.097443
Internal energy at 0 K (Hartree): -394.858283
Internal energy at 298.15 K (Hartree): -394.851552
Enthalpy at 298.15 K (Hartree): -394.850607
Free energy at 298.15 K (Hartree): -394.889491
Heat capacity at 298.15 K (cal/mol K): 24.31
Atomization energy at 0 K (kcal/mol): -1351.446053012
Atomization energy at 298.15 K (kcal/mol): -1358.775985641
Atomization enthalpy at 298.15 K (kcal/mol): -1365.886917629
Atomization free energy at 298.15 K (kcal/mol): -1263.404657785