Molecule SMILES: CC1C2C(C)N1C2C#C
Rotational constants A, B, C (GHz): 3.36838, 1.20628, 1.00203
Dipole moment mu (Debye): 1.6973
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1243.781
Zero-point vibrational energy (Hartree): 0.169611
Internal energy at 0 K (Hartree): -365.890604
Internal energy at 298.15 K (Hartree): -365.881459
Enthalpy at 298.15 K (Hartree): -365.880515
Free energy at 298.15 K (Hartree): -365.924506
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1901.078676076
Atomization energy at 298.15 K (kcal/mol): -1913.1161812231
Atomization enthalpy at 298.15 K (kcal/mol): -1924.378085246
Atomization free energy at 298.15 K (kcal/mol): -1766.3600238841