Molecule SMILES: C#CC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.21488, 1.46759, 1.40253
Dipole moment mu (Debye): 1.3903
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 939.8207
Zero-point vibrational energy (Hartree): 0.125447
Internal energy at 0 K (Hartree): -363.487634
Internal energy at 298.15 K (Hartree): -363.481128
Enthalpy at 298.15 K (Hartree): -363.480184
Free energy at 298.15 K (Hartree): -363.518469
Heat capacity at 298.15 K (cal/mol K): 26.742
Atomization energy at 0 K (kcal/mol): -1648.8966141741
Atomization energy at 298.15 K (kcal/mol): -1659.0359045961
Atomization enthalpy at 298.15 K (kcal/mol): -1667.925824599
Atomization free energy at 298.15 K (kcal/mol): -1538.9953154231