Molecule SMILES: C#CC1(CC1)OCC#N
Rotational constants A, B, C (GHz): 2.46401, 1.25393, 1.04958
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1184.2899
Zero-point vibrational energy (Hartree): 0.121611
Internal energy at 0 K (Hartree): -400.694621
Internal energy at 298.15 K (Hartree): -400.685571
Enthalpy at 298.15 K (Hartree): -400.684627
Free energy at 298.15 K (Hartree): -400.729054
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1642.1069667941
Atomization energy at 298.15 K (kcal/mol): -1650.649246811
Atomization enthalpy at 298.15 K (kcal/mol): -1659.539166814
Atomization free energy at 298.15 K (kcal/mol): -1534.2074217531