Molecule SMILES: C#CC1NC11CN2CC12
Rotational constants A, B, C (GHz): 3.63503, 1.15713, 1.06555
Dipole moment mu (Debye): 2.0966
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1163.3876
Zero-point vibrational energy (Hartree): 0.135589
Internal energy at 0 K (Hartree): -380.751583
Internal energy at 298.15 K (Hartree): -380.743709
Enthalpy at 298.15 K (Hartree): -380.742765
Free energy at 298.15 K (Hartree): -380.784026
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1665.580195957
Atomization energy at 298.15 K (kcal/mol): -1675.7489793021
Atomization enthalpy at 298.15 K (kcal/mol): -1685.23189531
Atomization free energy at 298.15 K (kcal/mol): -1549.694343873