Molecule SMILES: CC(C)(CC#C)COC
Rotational constants A, B, C (GHz): 4.02764, 0.77131, 0.76303
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1622.0235
Zero-point vibrational energy (Hartree): 0.201369
Internal energy at 0 K (Hartree): -388.255307
Internal energy at 298.15 K (Hartree): -388.243927
Enthalpy at 298.15 K (Hartree): -388.242982
Free energy at 298.15 K (Hartree): -388.291578
Heat capacity at 298.15 K (cal/mol K): 41.386
Atomization energy at 0 K (kcal/mol): -2141.5187895701
Atomization energy at 298.15 K (kcal/mol): -2154.8194703341
Atomization enthalpy at 298.15 K (kcal/mol): -2167.859734863
Atomization free energy at 298.15 K (kcal/mol): -1988.282346788