Molecule SMILES: COC(C#C)C(C)C
Rotational constants A, B, C (GHz): 2.39345, 1.7488, 1.07547
Dipole moment mu (Debye): 0.8016
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1148.1266
Zero-point vibrational energy (Hartree): 0.173344
Internal energy at 0 K (Hartree): -348.966201
Internal energy at 298.15 K (Hartree): -348.956143
Enthalpy at 298.15 K (Hartree): -348.955199
Free energy at 298.15 K (Hartree): -349.000779
Heat capacity at 298.15 K (cal/mol K): 36.19
Atomization energy at 0 K (kcal/mol): -1864.292843478
Atomization energy at 298.15 K (kcal/mol): -1875.756805399
Atomization enthalpy at 298.15 K (kcal/mol): -1887.019336931
Atomization free energy at 298.15 K (kcal/mol): -1732.492108136