Molecule SMILES: Cn1c(=O)c(ncn1)N
Rotational constants A, B, C (GHz): 2.57126, 1.89681, 1.09905
Dipole moment mu (Debye): 0.99
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1032.6461
Zero-point vibrational energy (Hartree): 0.114436
Internal energy at 0 K (Hartree): -450.178422
Internal energy at 298.15 K (Hartree): -450.170203
Enthalpy at 298.15 K (Hartree): -450.169259
Free energy at 298.15 K (Hartree): -450.211701
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1499.541314557
Atomization energy at 298.15 K (kcal/mol): -1507.714619282
Atomization enthalpy at 298.15 K (kcal/mol): -1516.01154328
Atomization free energy at 298.15 K (kcal/mol): -1396.678784259