Molecule SMILES: COC(C)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.04889, 1.27319, 1.19047
Dipole moment mu (Debye): 3.2797
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1203.6724
Zero-point vibrational energy (Hartree): 0.143361
Internal energy at 0 K (Hartree): -401.916042
Internal energy at 298.15 K (Hartree): -401.905586
Enthalpy at 298.15 K (Hartree): -401.904642
Free energy at 298.15 K (Hartree): -401.951446
Heat capacity at 298.15 K (cal/mol K): 37.147
Atomization energy at 0 K (kcal/mol): -1780.7080171691
Atomization energy at 298.15 K (kcal/mol): -1790.1451250201
Atomization enthalpy at 298.15 K (kcal/mol): -1800.221037033
Atomization free energy at 298.15 K (kcal/mol): -1660.046821595