Molecule SMILES: C#CC1C2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.39097, 1.70024, 1.5102
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 890.062
Zero-point vibrational energy (Hartree): 0.113563
Internal energy at 0 K (Hartree): -379.57299
Internal energy at 298.15 K (Hartree): -379.566306
Enthalpy at 298.15 K (Hartree): -379.565361
Free energy at 298.15 K (Hartree): -379.603923
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1553.854101034
Atomization energy at 298.15 K (kcal/mol): -1562.9925146011
Atomization enthalpy at 298.15 K (kcal/mol): -1571.28881109
Atomization free energy at 298.15 K (kcal/mol): -1450.3916721321