Molecule SMILES: C#CC12CN3C(CO1)C23
Rotational constants A, B, C (GHz): 3.50854, 1.56112, 1.33025
Dipole moment mu (Debye): 0.567
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 965.5893
Zero-point vibrational energy (Hartree): 0.124668
Internal energy at 0 K (Hartree): -400.657594
Internal energy at 298.15 K (Hartree): -400.65058
Enthalpy at 298.15 K (Hartree): -400.649636
Free energy at 298.15 K (Hartree): -400.688764
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1618.8721910511
Atomization energy at 298.15 K (kcal/mol): -1628.6920793921
Atomization enthalpy at 298.15 K (kcal/mol): -1637.581999395
Atomization free energy at 298.15 K (kcal/mol): -1508.925084143