Molecule SMILES: c1nc(nnn1)N2CC2
Rotational constants A, B, C (GHz): 4.74599, 1.27344, 1.04004
Dipole moment mu (Debye): 4.2755
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1082.9354
Zero-point vibrational energy (Hartree): 0.102362
Internal energy at 0 K (Hartree): -428.99736
Internal energy at 298.15 K (Hartree): -428.990293
Enthalpy at 298.15 K (Hartree): -428.989349
Free energy at 298.15 K (Hartree): -429.029447
Heat capacity at 298.15 K (cal/mol K): 25.525
Atomization energy at 0 K (kcal/mol): -1373.994961418
Atomization energy at 298.15 K (kcal/mol): -1382.002603767
Atomization enthalpy at 298.15 K (kcal/mol): -1389.70653176
Atomization free energy at 298.15 K (kcal/mol): -1277.017838031