Molecule SMILES: Cn1c2nnnn2cn1
Rotational constants A, B, C (GHz): 3.68415, 1.76442, 1.20216
Dipole moment mu (Debye): 4.8048
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 935.1312
Zero-point vibrational energy (Hartree): 0.091794
Internal energy at 0 K (Hartree): -445.067492
Internal energy at 298.15 K (Hartree): -445.060646
Enthalpy at 298.15 K (Hartree): -445.059702
Free energy at 298.15 K (Hartree): -445.09987
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1269.399251262
Atomization energy at 298.15 K (kcal/mol): -1276.656392847
Atomization enthalpy at 298.15 K (kcal/mol): -1283.767324835
Atomization free energy at 298.15 K (kcal/mol): -1178.982106961