Molecule SMILES: CCOC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.14465, 1.26962, 1.14197
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1179.9419
Zero-point vibrational energy (Hartree): 0.172446
Internal energy at 0 K (Hartree): -348.967549
Internal energy at 298.15 K (Hartree): -348.95731
Enthalpy at 298.15 K (Hartree): -348.956366
Free energy at 298.15 K (Hartree): -349.003349
Heat capacity at 298.15 K (cal/mol K): 36.948
Atomization energy at 0 K (kcal/mol): -1865.1387256101
Atomization energy at 298.15 K (kcal/mol): -1876.489108402
Atomization enthalpy at 298.15 K (kcal/mol): -1887.751639934
Atomization free energy at 298.15 K (kcal/mol): -1734.104806266