Molecule SMILES: C#CC1N=CN2CC12
Rotational constants A, B, C (GHz): 4.39953, 1.86279, 1.53749
Dipole moment mu (Debye): 1.8101
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 814.5841
Zero-point vibrational energy (Hartree): 0.108035
Internal energy at 0 K (Hartree): -341.522007
Internal energy at 298.15 K (Hartree): -341.515436
Enthalpy at 298.15 K (Hartree): -341.514492
Free energy at 298.15 K (Hartree): -341.552682
Heat capacity at 298.15 K (cal/mol K): 25.223
Atomization energy at 0 K (kcal/mol): -1425.709860635
Atomization energy at 298.15 K (kcal/mol): -1434.0300024661
Atomization enthalpy at 298.15 K (kcal/mol): -1441.734557968
Atomization free energy at 298.15 K (kcal/mol): -1331.212652816