Molecule SMILES: CC#CC(C)OC(C)C
Rotational constants A, B, C (GHz): 2.01528, 0.90997, 0.738
Dipole moment mu (Debye): 1.3512
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1721.793
Zero-point vibrational energy (Hartree): 0.201262
Internal energy at 0 K (Hartree): -388.273843
Internal energy at 298.15 K (Hartree): -388.261876
Enthalpy at 298.15 K (Hartree): -388.260932
Free energy at 298.15 K (Hartree): -388.313221
Heat capacity at 298.15 K (cal/mol K): 41.466
Atomization energy at 0 K (kcal/mol): -2153.150296394
Atomization energy at 298.15 K (kcal/mol): -2166.082629375
Atomization enthalpy at 298.15 K (kcal/mol): -2179.123521413
Atomization free energy at 298.15 K (kcal/mol): -2001.8635240751