Molecule SMILES: C#CC(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.25776, 1.34388, 0.88938
Dipole moment mu (Debye): 3.1117
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1250.4827
Zero-point vibrational energy (Hartree): 0.122997
Internal energy at 0 K (Hartree): -400.693766
Internal energy at 298.15 K (Hartree): -400.684869
Enthalpy at 298.15 K (Hartree): -400.683925
Free energy at 298.15 K (Hartree): -400.728388
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1641.570446599
Atomization energy at 298.15 K (kcal/mol): -1650.2087354931
Atomization enthalpy at 298.15 K (kcal/mol): -1659.098655496
Atomization free energy at 298.15 K (kcal/mol): -1533.789500759