Molecule SMILES: COC(C)C#CC1CC1
Rotational constants A, B, C (GHz): 3.97503, 0.62791, 0.57411
Dipole moment mu (Debye): 0.9393
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 2013.1208
Zero-point vibrational energy (Hartree): 0.180064
Internal energy at 0 K (Hartree): -387.038608
Internal energy at 298.15 K (Hartree): -387.028015
Enthalpy at 298.15 K (Hartree): -387.027071
Free energy at 298.15 K (Hartree): -387.076161
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -2005.8808366931
Atomization energy at 298.15 K (kcal/mol): -2017.8982615521
Atomization enthalpy at 298.15 K (kcal/mol): -2029.75316158
Atomization free energy at 298.15 K (kcal/mol): -1866.819822221