Molecule SMILES: CC(C)(COC)C#C
Rotational constants A, B, C (GHz): 3.39343, 1.21105, 1.12182
Dipole moment mu (Debye): 0.9783
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1183.7285
Zero-point vibrational energy (Hartree): 0.173157
Internal energy at 0 K (Hartree): -348.966737
Internal energy at 298.15 K (Hartree): -348.956579
Enthalpy at 298.15 K (Hartree): -348.955635
Free energy at 298.15 K (Hartree): -349.001305
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1864.6291883021
Atomization energy at 298.15 K (kcal/mol): -1876.030399323
Atomization enthalpy at 298.15 K (kcal/mol): -1887.292930855
Atomization free energy at 298.15 K (kcal/mol): -1732.82217787