Molecule SMILES: CC1C2CN1C2C#C
Rotational constants A, B, C (GHz): 4.08484, 1.63935, 1.36253
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 943.4314
Zero-point vibrational energy (Hartree): 0.141916
Internal energy at 0 K (Hartree): -326.608684
Internal energy at 298.15 K (Hartree): -326.601284
Enthalpy at 298.15 K (Hartree): -326.600339
Free energy at 298.15 K (Hartree): -326.640017
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1628.362009658
Atomization energy at 298.15 K (kcal/mol): -1638.8282322691
Atomization enthalpy at 298.15 K (kcal/mol): -1648.311148277
Atomization free energy at 298.15 K (kcal/mol): -1514.5293670221