Molecule SMILES: CCOC(C)(C)C#CC
Rotational constants A, B, C (GHz): 2.49926, 0.82404, 0.72582
Dipole moment mu (Debye): 0.8722
Isotropic polarizability alpha (Bohr^3): 92.35
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1747.7695
Zero-point vibrational energy (Hartree): 0.200809
Internal energy at 0 K (Hartree): -388.267562
Internal energy at 298.15 K (Hartree): -388.25546
Enthalpy at 298.15 K (Hartree): -388.254516
Free energy at 298.15 K (Hartree): -388.307115
Heat capacity at 298.15 K (cal/mol K): 41.995
Atomization energy at 0 K (kcal/mol): -2149.208912365
Atomization energy at 298.15 K (kcal/mol): -2162.0565316311
Atomization enthalpy at 298.15 K (kcal/mol): -2175.097423669
Atomization free energy at 298.15 K (kcal/mol): -1998.031954121