Molecule SMILES: CCc1ncncn1
Rotational constants A, B, C (GHz): 5.00277, 1.57711, 1.32549
Dipole moment mu (Debye): 0.8764
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 930.0967
Zero-point vibrational energy (Hartree): 0.121407
Internal energy at 0 K (Hartree): -358.902931
Internal energy at 298.15 K (Hartree): -358.895903
Enthalpy at 298.15 K (Hartree): -358.894959
Free energy at 298.15 K (Hartree): -358.935059
Heat capacity at 298.15 K (cal/mol K): 24.994
Atomization energy at 0 K (kcal/mol): -1515.796307693
Atomization energy at 298.15 K (kcal/mol): -1524.717603146
Atomization enthalpy at 298.15 K (kcal/mol): -1533.015154653
Atomization free energy at 298.15 K (kcal/mol): -1415.2172826461