Molecule SMILES: C#CC1(CCC#N)CO1
Rotational constants A, B, C (GHz): 2.95919, 0.93325, 0.77261
Dipole moment mu (Debye): 4.1196
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1428.665
Zero-point vibrational energy (Hartree): 0.121882
Internal energy at 0 K (Hartree): -400.706429
Internal energy at 298.15 K (Hartree): -400.697264
Enthalpy at 298.15 K (Hartree): -400.696319
Free energy at 298.15 K (Hartree): -400.741186
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1649.5165930661
Atomization energy at 298.15 K (kcal/mol): -1657.9867095481
Atomization enthalpy at 298.15 K (kcal/mol): -1666.876002042
Atomization free energy at 298.15 K (kcal/mol): -1541.8203609411