Molecule SMILES: CCOC(C)(C#C)C#C
Rotational constants A, B, C (GHz): 2.04973, 1.1951, 0.98819
Dipole moment mu (Debye): 1.2315
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1342.2741
Zero-point vibrational energy (Hartree): 0.153608
Internal energy at 0 K (Hartree): -385.806465
Internal energy at 298.15 K (Hartree): -385.795665
Enthalpy at 298.15 K (Hartree): -385.79472
Free energy at 298.15 K (Hartree): -385.842313
Heat capacity at 298.15 K (cal/mol K): 39.193
Atomization energy at 0 K (kcal/mol): -1860.5516348201
Atomization energy at 298.15 K (kcal/mol): -1870.662059828
Atomization enthalpy at 298.15 K (kcal/mol): -1881.330340337
Atomization free energy at 298.15 K (kcal/mol): -1733.791679275