Molecule SMILES: c1cncn2c1ccn2
Rotational constants A, B, C (GHz): 4.14384, 1.73948, 1.22518
Dipole moment mu (Debye): 2.201
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 927.3084
Zero-point vibrational energy (Hartree): 0.106212
Internal energy at 0 K (Hartree): -395.791369
Internal energy at 298.15 K (Hartree): -395.785591
Enthalpy at 298.15 K (Hartree): -395.784647
Free energy at 298.15 K (Hartree): -395.821416
Heat capacity at 298.15 K (cal/mol K): 23.335
Atomization energy at 0 K (kcal/mol): -1542.284717601
Atomization energy at 298.15 K (kcal/mol): -1551.102474069
Atomization enthalpy at 298.15 K (kcal/mol): -1558.806402062
Atomization free energy at 298.15 K (kcal/mol): -1444.643689692