Molecule SMILES: Cn1nc2c(n1)CNC2
Rotational constants A, B, C (GHz): 4.78694, 1.24145, 1.01057
Dipole moment mu (Debye): 1.1046
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1159.0292
Zero-point vibrational energy (Hartree): 0.139674
Internal energy at 0 K (Hartree): -414.180207
Internal energy at 298.15 K (Hartree): -414.172395
Enthalpy at 298.15 K (Hartree): -414.17145
Free energy at 298.15 K (Hartree): -414.213562
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1636.994650971
Atomization energy at 298.15 K (kcal/mol): -1647.201084856
Atomization enthalpy at 298.15 K (kcal/mol): -1656.683373355
Atomization free energy at 298.15 K (kcal/mol): -1521.064873257