Molecule SMILES: CC(CC#C)OCC#N
Rotational constants A, B, C (GHz): 2.13281, 1.13295, 0.83428
Dipole moment mu (Debye): 3.1968
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1393.4076
Zero-point vibrational energy (Hartree): 0.144258
Internal energy at 0 K (Hartree): -401.918814
Internal energy at 298.15 K (Hartree): -401.908583
Enthalpy at 298.15 K (Hartree): -401.907639
Free energy at 298.15 K (Hartree): -401.955247
Heat capacity at 298.15 K (cal/mol K): 35.956
Atomization energy at 0 K (kcal/mol): -1782.4474721171
Atomization energy at 298.15 K (kcal/mol): -1792.0257694931
Atomization enthalpy at 298.15 K (kcal/mol): -1802.101681506
Atomization free energy at 298.15 K (kcal/mol): -1662.431983304