Molecule SMILES: CC1(C#C)C2C3NC3C12
Rotational constants A, B, C (GHz): 3.90801, 1.29734, 1.13503
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1101.1515
Zero-point vibrational energy (Hartree): 0.145946
Internal energy at 0 K (Hartree): -364.677503
Internal energy at 298.15 K (Hartree): -364.669201
Enthalpy at 298.15 K (Hartree): -364.668257
Free energy at 298.15 K (Hartree): -364.710013
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1767.6985005811
Atomization energy at 298.15 K (kcal/mol): -1778.4878903271
Atomization enthalpy at 298.15 K (kcal/mol): -1788.56380234
Atomization free energy at 298.15 K (kcal/mol): -1645.4773176331