Molecule SMILES: CC1C2C3C(C#C)N2C13
Rotational constants A, B, C (GHz): 5.15976, 1.06512, 1.01954
Dipole moment mu (Debye): 1.9025
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1215.4086
Zero-point vibrational energy (Hartree): 0.146631
Internal energy at 0 K (Hartree): -364.678001
Internal energy at 298.15 K (Hartree): -364.670115
Enthalpy at 298.15 K (Hartree): -364.669171
Free energy at 298.15 K (Hartree): -364.710182
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1768.0110000631
Atomization energy at 298.15 K (kcal/mol): -1779.0614335531
Atomization enthalpy at 298.15 K (kcal/mol): -1789.137345566
Atomization free energy at 298.15 K (kcal/mol): -1645.583366654