Molecule SMILES: CCOC(C)(CC)C#C
Rotational constants A, B, C (GHz): 1.99227, 1.12569, 1.01176
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1412.9977
Zero-point vibrational energy (Hartree): 0.201069
Internal energy at 0 K (Hartree): -388.256055
Internal energy at 298.15 K (Hartree): -388.244569
Enthalpy at 298.15 K (Hartree): -388.243625
Free energy at 298.15 K (Hartree): -388.292707
Heat capacity at 298.15 K (cal/mol K): 41.82
Atomization energy at 0 K (kcal/mol): -2141.9881663021
Atomization energy at 298.15 K (kcal/mol): -2155.222331112
Atomization enthalpy at 298.15 K (kcal/mol): -2168.26322315
Atomization free energy at 298.15 K (kcal/mol): -1988.990804449