Molecule SMILES: C#CC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.31798, 1.79985, 1.34257
Dipole moment mu (Debye): 2.612
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 913.3989
Zero-point vibrational energy (Hartree): 0.117594
Internal energy at 0 K (Hartree): -362.569656
Internal energy at 298.15 K (Hartree): -362.561992
Enthalpy at 298.15 K (Hartree): -362.561048
Free energy at 298.15 K (Hartree): -362.601751
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -1467.538355557
Atomization energy at 298.15 K (kcal/mol): -1476.061182795
Atomization enthalpy at 298.15 K (kcal/mol): -1484.358734302
Atomization free energy at 298.15 K (kcal/mol): -1367.298812879