Molecule SMILES: Cn1c(nn(c1=O)C)N
Rotational constants A, B, C (GHz): 2.53618, 1.66635, 1.02053
Dipole moment mu (Debye): 3.6537
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1138.4495
Zero-point vibrational energy (Hartree): 0.136998
Internal energy at 0 K (Hartree): -451.375383
Internal energy at 298.15 K (Hartree): -451.366128
Enthalpy at 298.15 K (Hartree): -451.365184
Free energy at 298.15 K (Hartree): -451.409348
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1622.793494792
Atomization energy at 298.15 K (kcal/mol): -1632.093805681
Atomization enthalpy at 298.15 K (kcal/mol): -1641.576721689
Atomization free energy at 298.15 K (kcal/mol): -1506.990473896