Molecule SMILES: N#CC12CC3=NCC1N23
Rotational constants A, B, C (GHz): 4.37055, 1.43211, 1.22074
Dipole moment mu (Debye): 2.5242
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 966.5774
Zero-point vibrational energy (Hartree): 0.102127
Internal energy at 0 K (Hartree): -395.634305
Internal energy at 298.15 K (Hartree): -395.627701
Enthalpy at 298.15 K (Hartree): -395.626756
Free energy at 298.15 K (Hartree): -395.665219
Heat capacity at 298.15 K (cal/mol K): 25.777
Atomization energy at 0 K (kcal/mol): -1443.725644025
Atomization energy at 298.15 K (kcal/mol): -1452.025078059
Atomization enthalpy at 298.15 K (kcal/mol): -1459.728378543
Atomization free energy at 298.15 K (kcal/mol): -1346.628666419