Molecule SMILES: O=C1CC2C(NC12)C#C
Rotational constants A, B, C (GHz): 5.30594, 1.01263, 0.93506
Dipole moment mu (Debye): 3.161
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1219.5872
Zero-point vibrational energy (Hartree): 0.123298
Internal energy at 0 K (Hartree): -400.682837
Internal energy at 298.15 K (Hartree): -400.67482
Enthalpy at 298.15 K (Hartree): -400.673876
Free energy at 298.15 K (Hartree): -400.715701
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1634.7124007381
Atomization energy at 298.15 K (kcal/mol): -1643.9028975521
Atomization enthalpy at 298.15 K (kcal/mol): -1652.792817555
Atomization free energy at 298.15 K (kcal/mol): -1525.828294076