Molecule SMILES: CCOC(C)(C)CC#C
Rotational constants A, B, C (GHz): 1.97265, 1.15301, 0.89408
Dipole moment mu (Debye): 1.4565
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1462.2969
Zero-point vibrational energy (Hartree): 0.200897
Internal energy at 0 K (Hartree): -388.261349
Internal energy at 298.15 K (Hartree): -388.249921
Enthalpy at 298.15 K (Hartree): -388.248977
Free energy at 298.15 K (Hartree): -388.298031
Heat capacity at 298.15 K (cal/mol K): 41.834
Atomization energy at 0 K (kcal/mol): -2145.310198948
Atomization energy at 298.15 K (kcal/mol): -2158.58075928
Atomization enthalpy at 298.15 K (kcal/mol): -2171.621651318
Atomization free energy at 298.15 K (kcal/mol): -1992.331662365