Molecule SMILES: COC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.50009, 1.83446, 1.4471
Dipole moment mu (Debye): 3.1533
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 939.0997
Zero-point vibrational energy (Hartree): 0.115028
Internal energy at 0 K (Hartree): -362.618577
Internal energy at 298.15 K (Hartree): -362.609466
Enthalpy at 298.15 K (Hartree): -362.608522
Free energy at 298.15 K (Hartree): -362.651967
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1498.2367233461
Atomization energy at 298.15 K (kcal/mol): -1505.851545061
Atomization enthalpy at 298.15 K (kcal/mol): -1514.149096568
Atomization free energy at 298.15 K (kcal/mol): -1398.809804823