Molecule SMILES: C#CC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.08965, 1.49065, 1.37482
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 947.0144
Zero-point vibrational energy (Hartree): 0.12551
Internal energy at 0 K (Hartree): -363.513377
Internal energy at 298.15 K (Hartree): -363.506809
Enthalpy at 298.15 K (Hartree): -363.505865
Free energy at 298.15 K (Hartree): -363.544234
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1665.0505783611
Atomization energy at 298.15 K (kcal/mol): -1675.1509632251
Atomization enthalpy at 298.15 K (kcal/mol): -1684.040883228
Atomization free energy at 298.15 K (kcal/mol): -1555.1630848081