Molecule SMILES: C1C2N=C3NC4C2N1C34
Rotational constants A, B, C (GHz): 3.54888, 2.21294, 1.83522
Dipole moment mu (Debye): 2.1982
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 773.3594
Zero-point vibrational energy (Hartree): 0.127001
Internal energy at 0 K (Hartree): -396.761668
Internal energy at 298.15 K (Hartree): -396.7561
Enthalpy at 298.15 K (Hartree): -396.755156
Free energy at 298.15 K (Hartree): -396.791122
Heat capacity at 298.15 K (cal/mol K): 24.537
Atomization energy at 0 K (kcal/mol): -1523.304452878
Atomization energy at 298.15 K (kcal/mol): -1534.031091724
Atomization enthalpy at 298.15 K (kcal/mol): -1542.921011727
Atomization free energy at 298.15 K (kcal/mol): -1411.92035036