Molecule SMILES: C#CC1NC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.52535, 1.32108, 1.00925
Dipole moment mu (Debye): 1.4107
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1169.9395
Zero-point vibrational energy (Hartree): 0.096742
Internal energy at 0 K (Hartree): -362.268851
Internal energy at 298.15 K (Hartree): -362.259794
Enthalpy at 298.15 K (Hartree): -362.258849
Free energy at 298.15 K (Hartree): -362.302401
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1511.950932541
Atomization energy at 298.15 K (kcal/mol): -1518.7123420161
Atomization enthalpy at 298.15 K (kcal/mol): -1526.4156425
Atomization free energy at 298.15 K (kcal/mol): -1417.124282497