Molecule SMILES: CC1OC1(C)C#CC#N
Rotational constants A, B, C (GHz): 4.40973, 0.71014, 0.668
Dipole moment mu (Debye): 5.2807
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1662.0324
Zero-point vibrational energy (Hartree): 0.121605
Internal energy at 0 K (Hartree): -400.723733
Internal energy at 298.15 K (Hartree): -400.714188
Enthalpy at 298.15 K (Hartree): -400.713244
Free energy at 298.15 K (Hartree): -400.758581
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1660.375008802
Atomization energy at 298.15 K (kcal/mol): -1668.606671864
Atomization enthalpy at 298.15 K (kcal/mol): -1677.496591867
Atomization free energy at 298.15 K (kcal/mol): -1552.735879996