Molecule SMILES: N#CC1CC2=NC=CN12
Rotational constants A, B, C (GHz): 4.36106, 1.24683, 1.04005
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1083.5661
Zero-point vibrational energy (Hartree): 0.103468
Internal energy at 0 K (Hartree): -395.735938
Internal energy at 298.15 K (Hartree): -395.728939
Enthalpy at 298.15 K (Hartree): -395.727994
Free energy at 298.15 K (Hartree): -395.768075
Heat capacity at 298.15 K (cal/mol K): 25.785
Atomization energy at 0 K (kcal/mol): -1507.501266222
Atomization energy at 298.15 K (kcal/mol): -1515.5528342011
Atomization enthalpy at 298.15 K (kcal/mol): -1523.256134685
Atomization free energy at 298.15 K (kcal/mol): -1411.171732123