Molecule SMILES: CCc1ncnnn1
Rotational constants A, B, C (GHz): 5.049, 1.59066, 1.33683
Dipole moment mu (Debye): 3.1366
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 910.0655
Zero-point vibrational energy (Hartree): 0.107629
Internal energy at 0 K (Hartree): -374.886784
Internal energy at 298.15 K (Hartree): -374.879608
Enthalpy at 298.15 K (Hartree): -374.878664
Free energy at 298.15 K (Hartree): -374.919741
Heat capacity at 298.15 K (cal/mol K): 24.914
Atomization energy at 0 K (kcal/mol): -1357.059748526
Atomization energy at 298.15 K (kcal/mol): -1364.9989923941
Atomization enthalpy at 298.15 K (kcal/mol): -1372.703547896
Atomization free energy at 298.15 K (kcal/mol): -1263.378302407