Molecule SMILES: O=C1CC2(CC2N1)C#C
Rotational constants A, B, C (GHz): 3.74612, 1.20362, 1.03752
Dipole moment mu (Debye): 3.2698
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1136.7672
Zero-point vibrational energy (Hartree): 0.124423
Internal energy at 0 K (Hartree): -400.747442
Internal energy at 298.15 K (Hartree): -400.739596
Enthalpy at 298.15 K (Hartree): -400.738651
Free energy at 298.15 K (Hartree): -400.779724
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1675.252619683
Atomization energy at 298.15 K (kcal/mol): -1684.550420536
Atomization enthalpy at 298.15 K (kcal/mol): -1693.43971303
Atomization free energy at 298.15 K (kcal/mol): -1566.0033027831