Molecule SMILES: Cc1ncnc(=O)n1C
Rotational constants A, B, C (GHz): 2.45931, 1.92767, 1.09547
Dipole moment mu (Debye): 5.145
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1053.2244
Zero-point vibrational energy (Hartree): 0.12538
Internal energy at 0 K (Hartree): -434.143509
Internal energy at 298.15 K (Hartree): -434.135262
Enthalpy at 298.15 K (Hartree): -434.134318
Free energy at 298.15 K (Hartree): -434.177058
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1626.237264184
Atomization energy at 298.15 K (kcal/mol): -1635.28217891
Atomization enthalpy at 298.15 K (kcal/mol): -1644.172098913
Atomization free energy at 298.15 K (kcal/mol): -1517.166787349