Molecule SMILES: C#CC1(CC2CO2)CN1
Rotational constants A, B, C (GHz): 2.65047, 1.17799, 0.90666
Dipole moment mu (Debye): 2.7825
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1291.3608
Zero-point vibrational energy (Hartree): 0.146003
Internal energy at 0 K (Hartree): -401.859801
Internal energy at 298.15 K (Hartree): -401.850786
Enthalpy at 298.15 K (Hartree): -401.849842
Free energy at 298.15 K (Hartree): -401.894213
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1745.4162835001
Atomization energy at 298.15 K (kcal/mol): -1755.7576318201
Atomization enthalpy at 298.15 K (kcal/mol): -1765.833543833
Atomization free energy at 298.15 K (kcal/mol): -1624.1325989981