Molecule SMILES: COC(C)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.00617, 1.28819, 1.18905
Dipole moment mu (Debye): 4.7031
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1200.1802
Zero-point vibrational energy (Hartree): 0.143501
Internal energy at 0 K (Hartree): -401.917904
Internal energy at 298.15 K (Hartree): -401.907493
Enthalpy at 298.15 K (Hartree): -401.906549
Free energy at 298.15 K (Hartree): -401.95334
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -1781.8764389271
Atomization energy at 298.15 K (kcal/mol): -1791.341784683
Atomization enthalpy at 298.15 K (kcal/mol): -1801.417696696
Atomization free energy at 298.15 K (kcal/mol): -1661.2353236411